 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer01_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer01_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-23570.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     23598.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer01_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:25:29 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer01_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.038368000000      0.050355000000      0.973144000000
  S                                                -1.995843000000     -0.295319000000     -0.543653000000
  C                                                 0.363508000000      0.594497000000      0.695573000000
  N                                                 0.423962000000      1.801216000000     -0.127846000000
  C                                                 1.257054000000     -0.497668000000      0.075532000000
  O                                                 1.175185000000     -1.658561000000      0.374863000000
  O                                                 2.147652000000     -0.028506000000     -0.799987000000
  H                                                 0.830827000000      0.823589000000      1.659371000000
  H                                                -0.978162000000     -0.853759000000      1.573271000000
  H                                                -1.621949000000      0.791783000000      1.518928000000
  H                                                 1.947126000000      0.931990000000     -0.883214000000
  H                                                -0.300279000000      1.767801000000     -0.840577000000
  H                                                 0.299163000000      2.642352000000      0.418972000000
  H                                                -1.286825000000     -1.373729000000     -0.917887000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:25:29 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299163    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.826724   0.000000
     3  C    1.529180   2.809625   0.000000
     4  N    2.533003   3.228593   1.462137   0.000000
     5  C    2.524876   3.317480   1.541330   2.453624   0.000000
     6  O    2.859747   3.571767   2.416184   3.575907   1.201655
     7  O    3.647045   4.159982   2.409980   2.602069   1.334096
     8  H    2.136045   3.754375   1.095343   2.077363   2.106166
     9  H    1.086830   2.414311   2.160527   3.450890   2.714077
    10  H    1.090029   2.361319   2.158443   2.813640   3.469111
    11  H    3.624434   4.143500   2.261485   1.909493   1.854539
    12  H    2.604607   2.686925   2.043774   1.016675   2.897739
    13  H    2.968930   3.850144   2.067452   1.010987   3.300793
    14  H    2.380282   1.343773   3.033276   3.692050   2.868045
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.232273   0.000000
     8  H    2.815957   2.916939   0.000000
     9  H    2.592449   4.010500   2.468471   0.000000
    10  H    3.890634   4.501126   2.456999   1.767830   0.000000
    11  H    2.981544   0.984728   2.778959   4.216696   4.304444
    12  H    3.923550   3.036566   2.901840   3.627501   2.875185
    13  H    4.389443   3.469331   2.264764   3.897019   2.885339
    14  H    2.795322   3.690414   3.994360   2.563496   3.277166
                   11         12         13         14
    11  H    0.000000
    12  H    2.398172   0.000000
    13  H    2.708654   1.646400   0.000000
    14  H    3.971899   3.293700   4.520117   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.038368    0.050355    0.973144
      2         16           0       -1.995843   -0.295319   -0.543653
      3          6           0        0.363508    0.594497    0.695573
      4          7           0        0.423962    1.801216   -0.127846
      5          6           0        1.257054   -0.497668    0.075532
      6          8           0        1.175185   -1.658561    0.374863
      7          8           0        2.147652   -0.028506   -0.799987
      8          1           0        0.830827    0.823589    1.659371
      9          1           0       -0.978162   -0.853759    1.573271
     10          1           0       -1.621949    0.791783    1.518928
     11          1           0        1.947126    0.931990   -0.883214
     12          1           0       -0.300279    1.767801   -0.840577
     13          1           0        0.299162    2.642352    0.418972
     14          1           0       -1.286825   -1.373729   -0.917887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.0883872           1.5855371           1.3175751
 Leave Link  202 at Thu Aug 12 20:25:30 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       385.8531241237 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0234583604 Hartrees.
 Nuclear repulsion after empirical dispersion term =      385.8296657633 Hartrees.
 Leave Link  301 at Thu Aug 12 20:25:30 2021, MaxMem=  5368709120 cpu:               4.8 elap:               0.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  4.42D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               1.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer01_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:25:31 2021, MaxMem=  5368709120 cpu:               1.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.643596345635    
 DIIS: error= 3.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.643596345635     IErMin= 1 ErrMin= 3.12D-03
 ErrMax= 3.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 8.69D-03
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.244 Goal=   None    Shift=    0.000
 GapD=    0.244 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.69D-03 MaxDP=1.40D-01              OVMax= 1.82D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.69D-03    CP:  1.01D+00
 E= -721.651333338643     Delta-E=       -0.007736993009 Rises=F Damp=F
 DIIS: error= 9.14D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.651333338643     IErMin= 2 ErrMin= 9.14D-04
 ErrMax= 9.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 8.69D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03
 Coeff-Com:  0.630D-01 0.937D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.625D-01 0.938D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.59D-04 MaxDP=7.46D-03 DE=-7.74D-03 OVMax= 6.70D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.01D-04    CP:  1.01D+00  1.04D+00
 E= -721.651231347018     Delta-E=        0.000101991626 Rises=F Damp=F
 DIIS: error= 9.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.651333338643     IErMin= 2 ErrMin= 9.14D-04
 ErrMax= 9.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-04 BMatP= 4.46D-04
 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01
 Coeff-Com: -0.142D-01 0.551D+00 0.463D+00
 Coeff-En:   0.000D+00 0.554D+00 0.446D+00
 Coeff:     -0.344D-02 0.554D+00 0.450D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=3.77D-03 DE= 1.02D-04 OVMax= 4.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.54D-05    CP:  1.01D+00  1.05D+00  6.23D-01
 E= -721.651710286773     Delta-E=       -0.000478939756 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.651710286773     IErMin= 4 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 4.46D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
 Coeff-Com: -0.102D-01 0.282D+00 0.259D+00 0.469D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.102D-01 0.282D+00 0.259D+00 0.470D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=2.00D-03 DE=-4.79D-04 OVMax= 9.65D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  1.01D+00  1.05D+00  6.21D-01  8.85D-01
 E= -721.651724612388     Delta-E=       -0.000014325615 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.651724612388     IErMin= 5 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-02 0.855D-01 0.832D-01 0.227D+00 0.608D+00
 Coeff:     -0.378D-02 0.855D-01 0.832D-01 0.227D+00 0.608D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=2.56D-04 DE=-1.43D-05 OVMax= 5.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.22D-06    CP:  1.01D+00  1.05D+00  6.24D-01  8.87D-01  9.13D-01
 E= -721.651725145946     Delta-E=       -0.000000533558 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.651725145946     IErMin= 6 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-03 0.715D-02 0.970D-02 0.663D-01 0.422D+00 0.495D+00
 Coeff:     -0.707D-03 0.715D-02 0.970D-02 0.663D-01 0.422D+00 0.495D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=1.17D-04 DE=-5.34D-07 OVMax= 2.64D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  1.01D+00  1.05D+00  6.26D-01  8.92D-01  9.20D-01
                    CP:  7.21D-01
 E= -721.651725483934     Delta-E=       -0.000000337988 Rises=F Damp=F
 DIIS: error= 5.25D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.651725483934     IErMin= 7 ErrMin= 5.25D-06
 ErrMax= 5.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-04-0.271D-02-0.121D-02 0.166D-01 0.176D+00 0.262D+00
 Coeff-Com:  0.550D+00
 Coeff:     -0.886D-04-0.271D-02-0.121D-02 0.166D-01 0.176D+00 0.262D+00
 Coeff:      0.550D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=4.12D-05 DE=-3.38D-07 OVMax= 3.91D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.21D-07    CP:  1.01D+00  1.05D+00  6.27D-01  8.96D-01  9.38D-01
                    CP:  6.96D-01  7.46D-01
 E= -721.651725500552     Delta-E=       -0.000000016618 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.651725500552     IErMin= 8 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-05-0.172D-02-0.123D-02 0.295D-02 0.525D-01 0.861D-01
 Coeff-Com:  0.269D+00 0.592D+00
 Coeff:      0.694D-05-0.172D-02-0.123D-02 0.295D-02 0.525D-01 0.861D-01
 Coeff:      0.269D+00 0.592D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=1.71D-05 DE=-1.66D-08 OVMax= 1.12D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.01D+00  1.05D+00  6.27D-01  8.96D-01  9.38D-01
                    CP:  6.98D-01  7.31D-01  7.61D-01
 E= -721.651725501832     Delta-E=       -0.000000001280 Rises=F Damp=F
 DIIS: error= 4.48D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.651725501832     IErMin= 9 ErrMin= 4.48D-07
 ErrMax= 4.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.593D-03-0.503D-03-0.509D-03 0.660D-02 0.120D-01
 Coeff-Com:  0.647D-01 0.267D+00 0.651D+00
 Coeff:      0.161D-04-0.593D-03-0.503D-03-0.509D-03 0.660D-02 0.120D-01
 Coeff:      0.647D-01 0.267D+00 0.651D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=6.84D-06 DE=-1.28D-09 OVMax= 2.45D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  1.01D+00  1.05D+00  6.27D-01  8.96D-01  9.39D-01
                    CP:  7.02D-01  7.47D-01  7.95D-01  7.88D-01
 E= -721.651725501957     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 7.36D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.651725501957     IErMin=10 ErrMin= 7.36D-08
 ErrMax= 7.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-05-0.811D-04-0.796D-04-0.388D-03-0.937D-03-0.166D-02
 Coeff-Com:  0.616D-02 0.594D-01 0.232D+00 0.706D+00
 Coeff:      0.411D-05-0.811D-04-0.796D-04-0.388D-03-0.937D-03-0.166D-02
 Coeff:      0.616D-02 0.594D-01 0.232D+00 0.706D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=5.61D-07 DE=-1.25D-10 OVMax= 8.55D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.01D+00  1.05D+00  6.27D-01  8.96D-01  9.39D-01
                    CP:  7.01D-01  7.47D-01  8.05D-01  8.03D-01  7.94D-01
 E= -721.651725501964     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.651725501964     IErMin=11 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 3.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.933D-06-0.590D-05-0.851D-05-0.137D-03-0.649D-03-0.121D-02
 Coeff-Com: -0.481D-03 0.866D-02 0.560D-01 0.281D+00 0.657D+00
 Coeff:      0.933D-06-0.590D-05-0.851D-05-0.137D-03-0.649D-03-0.121D-02
 Coeff:     -0.481D-03 0.866D-02 0.560D-01 0.281D+00 0.657D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=2.41D-07 DE=-7.05D-12 OVMax= 1.96D-07

 SCF Done:  E(RB3LYP) =  -721.651725502     A.U. after   11 cycles
            NFock= 11  Conv=0.65D-08     -V/T= 2.0059
 KE= 7.174104060563D+02 PE=-2.473393235005D+03 EE= 6.485014376834D+02
 Leave Link  502 at Thu Aug 12 20:25:54 2021, MaxMem=  5368709120 cpu:             183.7 elap:              23.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.27328474D+02

 Leave Link  801 at Thu Aug 12 20:25:54 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 3.08D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 2.84D-01 1.18D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 3.63D-02 2.37D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.78D-03 1.04D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 7.98D-05 1.72D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 1.62D-06 2.39D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 2.03D-08 2.40D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.01D-10 2.01D-06.
      8 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 9.87D-13 1.65D-07.
      2 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 4.40D-15 1.14D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 5.68D-14
 Solved reduced A of dimension    98 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.805544D+02
      2  0.336048D+01  0.777409D+02
      3 -0.354784D+00 -0.361756D+00  0.696642D+02
 Isotropic polarizability for W=    0.088559       75.99 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.641341D+02 -0.224474D+02 -0.365198D+02
      2   0.319613D+02  0.165020D+02  0.127762D+02
      3   0.321728D+02  0.594535D+01  0.237436D+02
      4  -0.362897D+01 -0.145800D+02 -0.124018D+02
      5  -0.239122D+02 -0.138641D+02 -0.419767D+02
      6  -0.241410D+01  0.929354D+01  0.131477D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.768865D-01 -0.307960D+01 -0.368505D+01
      2  -0.168869D+02 -0.707800D+01 -0.296911D+02
      3   0.144550D+02  0.925084D+01  0.695118D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.146229D+01 -0.348267D+01 -0.720233D+01
      2  -0.126076D+02 -0.998769D+01 -0.741495D+02
      3   0.188184D+02  0.465413D+02  0.114500D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.428981D+00  0.298034D+01 -0.124048D+01
      2   0.298034D+01  0.101711D+01  0.165904D+01
      3  -0.124048D+01  0.165904D+01 -0.638061D+00
 OR G Eigenvalues:    -3.9834     0.4887     3.4448  Iso=     0.0166
 Eigenvectors:
   (1)   0.648628  -0.558232   0.517357
   (2)  -0.503227   0.195417   0.841769
   (3)   0.571003   0.806343   0.154165
 w=    0.088559 a.u., Optical Rotation Beta=      0.0166 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =        6.97 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.70D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 9.28D+02
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.55D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 5.47D-02 3.46D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 5.28D-04 4.00D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 5.02D-06 2.42D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.60D-08 1.72D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 4.29D-11 6.27D-07.
     29 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 5.17D-14 2.29D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.00D-15
 Solved reduced A of dimension   209 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.00D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.00D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.22D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.805544D+02  0.336048D+01 -0.354784D+00
      2   0.336048D+01  0.777409D+02 -0.361756D+00
      3  -0.354784D+00 -0.361756D+00  0.696642D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.768865D-01 -0.307960D+01 -0.368505D+01
      2  -0.168869D+02 -0.707800D+01 -0.296911D+02
      3   0.144550D+02  0.925084D+01  0.695118D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.641341D+02 -0.224474D+02 -0.365198D+02
      2   0.319613D+02  0.165020D+02  0.127762D+02
      3   0.321728D+02  0.594535D+01  0.237436D+02
      4  -0.362897D+01 -0.145800D+02 -0.124018D+02
      5  -0.239122D+02 -0.138641D+02 -0.419767D+02
      6  -0.241410D+01  0.929354D+01  0.131477D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.966796D+00 -0.106035D+01  0.220569D+01 -0.980198D+00  0.113028D+01
      2  -0.106035D+01  0.129581D+01  0.241337D+01  0.113028D+01  0.647011D-01
      3   0.220569D+01  0.241337D+01  0.468666D+01  0.261346D+01 -0.367756D+01
                 6             7             8             9            10 
      1   0.261346D+01  0.538064D+01  0.352279D+01  0.450671D+01 -0.895526D+01
      2  -0.367756D+01  0.352279D+01 -0.828867D+00  0.155987D+01  0.505234D+00
      3   0.293899D+01  0.450671D+01  0.155987D+01  0.275279D+01 -0.284666D+01
                11            12            13            14            15 
      1   0.505234D+00 -0.284666D+01  0.273867D+01 -0.439727D+01 -0.864471D+00
      2  -0.423670D+01 -0.558539D+00 -0.439727D+01  0.235257D+01  0.331553D+00
      3  -0.558539D+00 -0.464088D+01 -0.864471D+00  0.331553D+00  0.205339D+00
                16            17            18            19            20 
      1  -0.462898D+01 -0.193293D+01 -0.587153D+01 -0.479570D+00  0.207701D+01
      2  -0.193293D+01  0.569349D+00 -0.930336D+00  0.207701D+01 -0.153285D+01
      3  -0.587153D+01 -0.930336D+00 -0.726900D+01 -0.210888D+01 -0.206054D+01
                21            22            23            24            25 
      1  -0.210888D+01  0.145012D+01 -0.169896D+01 -0.127572D+01 -0.340373D+01
      2  -0.206054D+01 -0.169896D+01 -0.543228D+00  0.133844D+01 -0.227429D+01
      3  -0.235606D+01 -0.127572D+01  0.133844D+01 -0.793062D+00 -0.378681D+01
                26            27            28            29            30 
      1  -0.227429D+01 -0.378681D+01  0.201274D+01  0.102794D+01  0.114909D+01
      2   0.464434D-01 -0.195262D+01  0.102794D+01  0.402322D+01 -0.824563D-01
      3  -0.195262D+01 -0.479452D+01  0.114909D+01 -0.824563D-01  0.149430D+01
                31            32            33            34            35 
      1   0.642856D+00  0.270669D+01 -0.941243D-01  0.206130D+01  0.741169D+00
      2   0.270669D+01 -0.136499D+01 -0.296298D+01  0.741169D+00 -0.297893D+01
      3  -0.941243D-01 -0.296298D+01 -0.849005D-01  0.182223D+01 -0.223927D+00
                36            37            38            39            40 
      1   0.182223D+01  0.594517D+00 -0.176530D+01  0.859852D+00 -0.313436D+00
      2  -0.223927D+00 -0.176530D+01  0.201439D+01  0.913136D+00  0.450911D+00
      3   0.115600D+00  0.859852D+00  0.913136D+00  0.499098D+00  0.910018D+00
                41            42            43            44            45 
      1   0.450911D+00  0.910018D+00 -0.103762D+01  0.159638D+01 -0.257558D+00
      2   0.539090D+01 -0.209625D+01  0.159638D+01 -0.302222D+01  0.146558D+00
      3  -0.209625D+01  0.289304D+00 -0.257558D+00  0.146558D+00 -0.645836D-01
                46            47            48            49            50 
      1  -0.545282D+00 -0.256943D+01  0.576080D+00 -0.387548D+01  0.106213D+01
      2  -0.256943D+01  0.285724D+00 -0.593189D+00  0.106213D+01 -0.125883D+02
      3   0.576080D+00 -0.593189D+00 -0.146210D+00 -0.110049D+00  0.237252D+01
                51            52            53            54            55 
      1  -0.110049D+00  0.143458D+01 -0.711502D+00  0.230628D+00  0.583098D+01
      2   0.237252D+01 -0.711502D+00  0.189345D+01 -0.284342D+01  0.508548D+00
      3  -0.259040D+01  0.230628D+00 -0.284342D+01  0.208533D+01 -0.252181D+01
                56            57            58            59            60 
      1   0.508548D+00 -0.252181D+01 -0.222242D+01  0.301883D+01  0.840387D+00
      2   0.846954D+00 -0.284321D+00  0.301883D+01 -0.394027D+01 -0.579692D+00
      3  -0.284321D+00  0.126164D+01  0.840387D+00 -0.579692D+00 -0.659884D+00
                61            62            63            64            65 
      1  -0.172468D+01 -0.382083D+00  0.242602D+01  0.238465D+01  0.304798D+00
      2  -0.382083D+00  0.700087D+00  0.352037D+00  0.304798D+00  0.871429D+00
      3   0.242602D+01  0.352037D+00 -0.320564D+01  0.251487D+01  0.985353D+00
                66            67            68            69            70 
      1   0.251487D+01  0.271392D+00  0.122428D+01  0.793477D+00  0.365141D+01
      2   0.985353D+00  0.122428D+01  0.157145D+01  0.139121D+01  0.110774D+01
      3   0.235981D+01  0.793477D+00  0.139121D+01  0.118334D+01  0.326534D+01
                71            72            73            74            75 
      1   0.110774D+01  0.326534D+01  0.498432D+00 -0.722745D+00  0.667596D+00
      2   0.177637D+01  0.204022D+01 -0.722745D+00 -0.455637D+00 -0.693252D-01
      3   0.204022D+01  0.773508D+01  0.667596D+00 -0.693252D-01 -0.280008D+00
                76            77            78            79            80 
      1  -0.187427D+01 -0.474299D+00 -0.679654D+00  0.548052D+00 -0.128258D+00
      2  -0.474299D+00 -0.363686D+01  0.283725D+01 -0.128258D+00  0.183081D+01
      3  -0.679654D+00  0.283725D+01 -0.456331D+01 -0.243868D+00 -0.228526D+01
                81            82            83            84            85 
      1  -0.243868D+00 -0.277917D+01  0.147954D+01  0.151781D+01  0.224493D+01
      2  -0.228526D+01  0.147954D+01 -0.147713D+01 -0.148118D+01 -0.150881D+01
      3   0.425667D+01  0.151781D+01 -0.148118D+01 -0.280576D+01 -0.128462D+01
                86            87            88            89            90 
      1  -0.150881D+01 -0.128462D+01  0.995401D+00 -0.959887D+00 -0.213746D+01
      2   0.321756D+01  0.270505D+01 -0.959887D+00  0.149741D+01  0.162361D+01
      3   0.270505D+01  0.259310D+01 -0.213746D+01  0.162361D+01  0.318214D+01
                91            92            93            94            95 
      1   0.955917D+00  0.151584D+01 -0.321772D-01  0.388398D+01 -0.902940D+00
      2   0.151584D+01 -0.379793D+00 -0.311949D+00 -0.902940D+00  0.507286D+01
      3  -0.321772D-01 -0.311949D+00  0.304967D+00 -0.148819D+01 -0.588591D+00
                96            97            98            99           100 
      1  -0.148819D+01 -0.498497D+00 -0.433704D+00  0.820853D+00 -0.260453D+01
      2  -0.588591D+00 -0.433704D+00 -0.718252D+00  0.657823D+00 -0.582492D+00
      3   0.160349D+01  0.820853D+00  0.657823D+00 -0.151940D+01 -0.166809D+01
               101           102           103           104           105 
      1  -0.582492D+00 -0.166809D+01 -0.576933D+00 -0.129953D+01  0.176444D+00
      2  -0.270974D+01  0.418150D+00 -0.129953D+01  0.448095D+00 -0.638568D+00
      3   0.418150D+00 -0.137458D+01  0.176444D+00 -0.638568D+00  0.396222D+00
               106           107           108           109           110 
      1  -0.348499D+01 -0.656540D+00 -0.103884D+01  0.363511D+00  0.924449D+00
      2  -0.656540D+00 -0.234136D+01  0.120002D+01  0.924449D+00 -0.126832D+01
      3  -0.103884D+01  0.120002D+01 -0.302792D+01  0.197807D-01 -0.351037D-01
               111           112           113           114           115 
      1   0.197807D-01  0.159591D+01 -0.933859D+00 -0.200992D+00  0.738288D+00
      2  -0.351037D-01 -0.933859D+00  0.954041D+01  0.215106D+01  0.136047D-01
      3   0.650854D-01 -0.200992D+00  0.215106D+01  0.160886D+01 -0.100521D+00
               116           117           118           119           120 
      1   0.136047D-01 -0.100521D+00  0.175626D+01 -0.164303D+01 -0.333156D+00
      2   0.421797D+01  0.200353D+01 -0.164303D+01  0.272263D+01  0.746594D+00
      3   0.200353D+01  0.146593D+01 -0.333156D+00  0.746594D+00  0.931949D+00
               121           122           123           124           125 
      1  -0.298513D+01  0.162257D+01  0.664034D+00 -0.311718D-01  0.497506D+00
      2   0.162257D+01 -0.558491D+01 -0.258343D+01  0.497506D+00 -0.264226D+01
      3   0.664034D+00 -0.258343D+01 -0.212708D+01  0.364809D+00 -0.134811D+01
               126 
      1   0.364809D+00
      2  -0.134811D+01
      3  -0.171249D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.322645D+01  0.705910D+00  0.505178D+01 -0.207926D+01 -0.122917D+01
      2   0.668903D+01  0.178930D+01 -0.490537D+01  0.157701D+01  0.290664D+01
      3  -0.222026D+01  0.131715D+01  0.125016D+01  0.789359D+01  0.520611D+01
                 6             7             8             9            10 
      1  -0.102444D+02  0.424613D+01 -0.946015D+00  0.479107D+01 -0.355705D+01
      2  -0.834957D+01 -0.137405D+02 -0.513636D+01 -0.110946D+02  0.116415D+02
      3  -0.303815D+01  0.329994D+01 -0.445658D+00  0.206431D+01  0.355283D+01
                11            12            13            14            15 
      1   0.120833D+01 -0.371207D+01 -0.161157D+01 -0.635779D+01 -0.117534D+02
      2   0.617328D+01  0.226196D+02  0.670713D+01 -0.109685D+01  0.283067D+00
      3  -0.189414D+02 -0.235739D+01 -0.728280D+00  0.977963D+01  0.305989D+01
                16            17            18            19            20 
      1   0.909700D-01  0.534949D+01 -0.850696D+00  0.434669D+01 -0.653553D-01
      2   0.157545D+01 -0.257587D+00  0.107663D+02 -0.652697D+01 -0.406899D+01
      3  -0.372964D+01  0.380906D+01  0.826213D+00 -0.134726D+01 -0.314485D+01
                21            22            23            24            25 
      1  -0.638698D+00 -0.173961D+00 -0.125824D+01  0.169813D+01  0.784270D+00
      2   0.147626D+01 -0.689114D+01 -0.106331D+00 -0.171873D+01 -0.690152D+00
      3  -0.857327D+00  0.379739D+01  0.416794D+01  0.597203D+00  0.952211D+00
                26            27            28            29            30 
      1   0.683650D+01 -0.197853D+01 -0.601265D+01 -0.355035D+01 -0.424877D+01
      2  -0.235985D+01  0.695280D+00  0.346411D+01 -0.342849D+00  0.778501D+01
      3  -0.166346D+01 -0.716845D+00  0.643221D+01 -0.465608D+01  0.442242D+01
                31            32            33            34            35 
      1  -0.150445D+01  0.115544D+02 -0.294269D+01 -0.607396D+01  0.490182D+01
      2   0.212583D+01 -0.234541D+01  0.530075D+00  0.111266D+01  0.251668D+01
      3   0.388527D+01  0.408470D+01  0.231907D+01  0.557001D+01  0.689416D+01
                36            37            38            39            40 
      1   0.107481D+01 -0.860968D+00  0.322157D+01  0.112763D+01  0.333058D+01
      2  -0.100952D+01 -0.147828D+02  0.369538D+01 -0.122833D+01 -0.152863D+01
      3   0.354498D+01  0.815279D+01 -0.630457D+01 -0.103514D+01 -0.101489D+02
                41            42            43            44            45 
      1   0.169553D+01  0.625147D+01 -0.251596D+01  0.693395D+01 -0.251863D+01
      2   0.130270D+01  0.310932D+01 -0.145664D+02  0.348166D+01  0.953496D+01
      3  -0.107844D+02 -0.108957D+01  0.225413D+01 -0.191612D+01  0.517759D+00
                46            47            48            49            50 
      1   0.901318D+00 -0.373313D+00  0.474659D+00  0.997333D+00 -0.255505D+01
      2   0.339838D+01 -0.217560D+01  0.291043D+01  0.263191D+01 -0.138681D+00
      3   0.378664D+01 -0.124666D+01  0.877435D+00  0.155427D+02  0.179388D+02
                51            52            53            54            55 
      1  -0.118700D+02  0.285645D+00  0.346592D+00  0.238974D+01  0.277564D+00
      2  -0.497543D+01 -0.500804D+00 -0.521648D+01  0.971470D+00  0.270520D+01
      3  -0.210219D+01 -0.132584D+01 -0.122723D+01  0.469024D+01 -0.121023D+01
                56            57            58            59            60 
      1  -0.420461D+01 -0.148981D+01 -0.425661D+01  0.865764D+01 -0.296433D+01
      2  -0.203916D+01  0.714196D+01 -0.707218D+00  0.986672D+00 -0.182051D+01
      3  -0.940791D+01  0.101251D+01 -0.671379D+01  0.169770D+02  0.172438D+01
                61            62            63            64            65 
      1   0.124504D+01  0.268253D+01  0.327076D+00 -0.887956D+00  0.132256D+01
      2   0.504025D+01 -0.122681D+01 -0.102252D+02 -0.148788D+01 -0.387477D+00
      3  -0.608215D+00  0.241486D+01 -0.141791D+01  0.130095D+01 -0.164689D+01
                66            67            68            69            70 
      1  -0.718336D+00  0.882031D+00  0.222748D+01 -0.683129D+00 -0.118466D+00
      2   0.717220D-01  0.763587D+00 -0.975179D+00  0.579387D+00 -0.466662D+01
      3   0.139936D+01  0.520698D+00 -0.124017D+01 -0.164688D+00  0.132511D+01
                71            72            73            74            75 
      1   0.236807D+01 -0.222016D+01 -0.799003D+00  0.721546D+00 -0.548438D+00
      2  -0.306105D+00  0.474639D+00 -0.370370D+01  0.650364D+00  0.414497D+00
      3  -0.901984D+00  0.786481D+00 -0.143155D+01 -0.902804D+00 -0.313063D+00
                76            77            78            79            80 
      1   0.583606D+00 -0.591534D+01  0.357987D+01 -0.154782D+00  0.531887D+01
      2   0.409098D+01 -0.286359D+01  0.594912D+01 -0.251264D+01  0.219984D+01
      3   0.182547D+01 -0.572052D+01  0.389004D+01 -0.627421D+00  0.198504D+01
                81            82            83            84            85 
      1  -0.363944D+01  0.194601D+01 -0.169321D+01 -0.984295D+00 -0.145152D+01
      2  -0.286364D+01  0.158614D+01 -0.107816D+00  0.299285D+01 -0.279083D+01
      3  -0.272811D+01  0.108204D+01 -0.330657D+01 -0.191930D+01  0.451386D+00
                86            87            88            89            90 
      1   0.378088D+01  0.140194D+01 -0.893159D+00  0.359643D+01  0.308261D+00
      2  -0.129926D+01 -0.176339D+01 -0.775773D+00 -0.698031D+00 -0.740197D+00
      3   0.388861D+01  0.314666D+01 -0.538479D+00  0.184596D+01  0.146233D+01
                91            92            93            94            95 
      1  -0.147107D+01  0.331211D+01 -0.947259D+00  0.430715D+01 -0.986752D+01
      2  -0.205787D+01  0.103590D+01 -0.378538D-01  0.113617D+01 -0.377664D+01
      3  -0.102619D+01  0.387829D+01  0.857395D+00  0.842029D+01 -0.199650D+02
                96            97            98            99           100 
      1   0.172468D+00 -0.947870D+00  0.197068D+01  0.806191D+00  0.685079D+01
      2   0.360645D+01 -0.114829D+01  0.180053D+01 -0.770178D+00 -0.475140D+01
      3   0.712814D-01 -0.404593D-01  0.345047D+00 -0.179735D+00 -0.979783D+01
               101           102           103           104           105 
      1   0.229783D+01  0.530824D+01  0.142766D+01  0.155548D+01 -0.444156D+00
      2  -0.106566D+01 -0.269903D+01 -0.190723D+01 -0.232028D+01 -0.655321D+00
      3  -0.366015D+01 -0.460284D+01 -0.133363D+01 -0.228154D+01  0.492306D+00
               106           107           108           109           110 
      1   0.558543D+01  0.124957D+01  0.575157D+01  0.657528D+00  0.657747D+00
      2  -0.649122D+01 -0.211827D+01 -0.131546D+01  0.267168D+00  0.242434D+00
      3  -0.965891D+01 -0.167659D+01 -0.290741D+01 -0.294666D+00  0.172053D+01
               111           112           113           114           115 
      1   0.284863D+00  0.114746D+01 -0.731446D+01 -0.602195D+01  0.323749D+00
      2   0.436737D-01 -0.204284D-01  0.221769D+01  0.944962D+00 -0.494900D+00
      3  -0.260475D+00  0.633538D+01 -0.743345D+01 -0.248089D+01  0.249665D+01
               116           117           118           119           120 
      1  -0.500053D+01 -0.423557D+01  0.183524D+01 -0.356078D+01  0.104050D+01
      2   0.189664D+01  0.104202D+01  0.338246D+01 -0.357929D+01 -0.175361D+01
      3  -0.308953D+01 -0.180262D+01 -0.865890D+01  0.743166D+01  0.170630D+01
               121           122           123           124           125 
      1  -0.142173D+01  0.520634D+01 -0.101157D+01 -0.177609D+00  0.326229D+01
      2  -0.518713D+01  0.750852D+01  0.428055D+01 -0.241959D+01  0.374349D+01
      3   0.105309D+02 -0.129370D+02 -0.660243D+01  0.630906D+00 -0.637354D+01
               126 
      1  -0.185755D+00
      2   0.471122D+01
      3  -0.413969D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.679363D+01 -0.869462D+00 -0.517090D+01 -0.248211D+01  0.650563D+01
      2   0.194283D+00 -0.410188D+01  0.557173D+01 -0.157147D+01  0.105877D+01
      3   0.659935D+01  0.497134D+01 -0.400831D+00  0.405359D+01 -0.756440D+01
      4   0.382423D+01 -0.605380D+01 -0.577238D+01 -0.274805D+01  0.277228D+01
      5  -0.255476D+01 -0.831103D+01 -0.176302D+02 -0.119176D+02  0.130308D+02
      6  -0.261260D+01  0.416191D+01  0.416423D+01  0.632651D+01  0.222899D+01
                 6             7             8             9            10 
      1  -0.875808D+01 -0.237481D+02 -0.103322D+02 -0.901109D+01  0.587872D+02
      2   0.544824D+01  0.107631D+02  0.116245D+01  0.565559D+01 -0.319849D+02
      3   0.330984D+01  0.129851D+02  0.916973D+01  0.335550D+01 -0.268023D+02
      4   0.917333D+01 -0.135016D+02 -0.153660D+01  0.579456D+00  0.620274D+01
      5  -0.417833D+01 -0.166701D+02 -0.388070D+00 -0.838545D+01  0.153019D+02
      6  -0.123119D+02  0.319596D+01 -0.101293D+02  0.208681D+01 -0.111093D+01
                11            12            13            14            15 
      1  -0.329766D+01  0.628282D+01 -0.157590D+02  0.136637D+02  0.565197D+01
      2   0.750884D+01 -0.609725D+01  0.152014D+02  0.561711D+01 -0.684383D+01
      3  -0.421119D+01 -0.185567D+00  0.557617D+00 -0.192808D+02  0.119186D+01
      4   0.291671D+02  0.130366D+01  0.336249D+02  0.200861D+01  0.108393D+01
      5  -0.273222D+00  0.348279D+02  0.163151D+01  0.196614D+01  0.360919D+01
      6   0.778376D+01  0.455195D+01  0.539535D+01 -0.949059D+01  0.111800D+02
                16            17            18            19            20 
      1   0.112942D+02  0.867926D+01  0.106735D+02  0.121054D+01  0.746032D+01
      2  -0.115079D+02 -0.548574D+01 -0.256169D+02  0.776259D+01 -0.303884D+01
      3   0.213726D+00 -0.319352D+01  0.149434D+02 -0.897313D+01 -0.442149D+01
      4   0.669945D+01 -0.219255D+01  0.468604D+01  0.222158D+01  0.931364D+00
      5   0.400427D+02  0.759590D+01  0.279866D+02 -0.431410D+01 -0.970742D+00
      6   0.725462D+01  0.102941D+02 -0.302269D+00 -0.410436D+01 -0.504862D+01
                21            22            23            24            25 
      1   0.710768D+01  0.352676D+00 -0.959134D+00  0.998108D+00  0.135700D+02
      2   0.280132D+01  0.221400D+01 -0.179834D+01  0.250196D+01 -0.171161D+01
      3  -0.990900D+01 -0.256668D+01  0.275747D+01 -0.350007D+01 -0.118584D+02
      4  -0.286768D+01 -0.564213D+01 -0.692108D+01  0.157434D+01  0.478437D+01
      5  -0.652009D+01  0.243132D+01 -0.124610D+01 -0.741669D+01 -0.362843D+01
      6  -0.716067D+01 -0.249905D+01  0.755626D+00 -0.224195D+01 -0.575948D+01
                26            27            28            29            30 
      1   0.311224D+01  0.832027D+01  0.684550D+01 -0.128517D+02  0.603452D+00
      2   0.928956D+01  0.665060D+01 -0.643164D+00  0.180122D+02 -0.394121D+00
      3  -0.124018D+02 -0.149709D+02 -0.620233D+01 -0.516050D+01 -0.209331D+00
      4   0.157918D+01 -0.585222D+01  0.156642D+01  0.346364D+01  0.524080D+01
      5  -0.369816D+01 -0.979025D+01 -0.187202D+01  0.383660D+00  0.525411D+01
      6  -0.213454D+01 -0.983888D+01  0.451511D+01 -0.208692D+01  0.783220D+01
                31            32            33            34            35 
      1  -0.566498D+01  0.395343D+01  0.907456D+01 -0.353305D+01  0.960859D+01
      2   0.945713D+01 -0.691007D+01 -0.139282D+02  0.448586D+01 -0.196819D+02
      3  -0.379215D+01  0.295664D+01  0.485363D+01 -0.952808D+00  0.100733D+02
      4   0.817350D+01  0.998054D+01 -0.392902D+01  0.381678D+01 -0.543729D+01
      5  -0.716204D+00 -0.220989D+01  0.255027D+01  0.424790D+01  0.757120D+00
      6  -0.148286D+01 -0.175999D+02  0.361279D+01  0.496481D+01 -0.814228D+00
                36            37            38            39            40 
      1   0.206039D+01 -0.642712D+01 -0.589517D+01  0.249625D+01 -0.221918D+01
      2  -0.444746D+01  0.154031D+01  0.279563D+01 -0.886010D+01  0.457551D+01
      3   0.238706D+01  0.488681D+01  0.309954D+01  0.636385D+01 -0.235634D+01
      4   0.612881D+01 -0.586941D+01  0.168597D+01  0.274600D+01 -0.109165D+02
      5  -0.437784D+01  0.842582D+01  0.293331D+01 -0.399611D+01  0.494585D+01
      6  -0.171202D+01  0.492913D+00 -0.441388D+00 -0.176226D-01 -0.237361D+01
                41            42            43            44            45 
      1   0.167715D+02 -0.258691D+01  0.152979D+02  0.299702D+01 -0.724154D+00
      2  -0.282391D+02 -0.135564D+01 -0.120363D+02  0.206675D+01 -0.472080D+00
      3   0.114676D+02  0.394255D+01 -0.326164D+01 -0.506377D+01  0.119623D+01
      4   0.202287D+02 -0.499187D+01  0.962012D+01 -0.271408D+01  0.178338D+01
      5  -0.835439D+01  0.450318D+01 -0.112217D+01  0.138002D+01  0.101253D+02
      6   0.769046D+01 -0.991378D+01  0.285226D+01  0.379143D+00  0.264662D+01
                46            47            48            49            50 
      1   0.437933D+01 -0.651929D+01  0.996758D+00 -0.570427D+01 -0.296489D+02
      2   0.285165D+01  0.294908D+01  0.260812D+00 -0.944011D+00  0.538126D+02
      3  -0.723098D+01  0.357022D+01 -0.125757D+01  0.664828D+01 -0.241637D+02
      4  -0.838710D+01  0.138199D+02 -0.364142D+01  0.198384D+02 -0.363510D+02
      5   0.391190D+01 -0.365534D+01  0.594591D+01 -0.276588D+01  0.110543D+02
      6  -0.211885D+01  0.173040D+01 -0.199937D+01  0.342556D+01 -0.114333D+02
                51            52            53            54            55 
      1   0.693573D+01  0.231247D+00  0.319719D+01 -0.774241D+01  0.421657D+02
      2  -0.497176D+01  0.176086D+01 -0.466615D+01  0.438199D+01 -0.272680D+02
      3  -0.196397D+01 -0.199211D+01  0.146896D+01  0.336042D+01 -0.148977D+02
      4   0.659923D+01 -0.486260D+01  0.508998D+01 -0.879800D+01  0.375735D+01
      5  -0.982277D+01  0.495889D+01 -0.969501D+01  0.638849D+01 -0.165642D+02
      6   0.165015D+02 -0.300814D+01  0.152486D+02 -0.683442D+01  0.967153D+00
                56            57            58            59            60 
      1   0.298430D+01 -0.909493D+01 -0.761983D+01  0.894466D+01  0.264349D+01
      2  -0.274954D+00  0.108896D+02  0.694196D+01 -0.525262D+01 -0.238703D+01
      3  -0.270935D+01 -0.179463D+01  0.677872D+00 -0.369204D+01 -0.256458D+00
      4   0.980400D+01 -0.914679D+00  0.137957D+02 -0.104610D+02 -0.274331D+01
      5  -0.886964D+00  0.160076D+02  0.389884D+01 -0.352017D+01 -0.354697D+01
      6  -0.119524D+01  0.923794D+00 -0.240284D+01  0.314338D+01  0.649736D+01
                61            62            63            64            65 
      1  -0.119118D+02 -0.209972D+01  0.374158D+01  0.234256D+01 -0.132850D+01
      2   0.113790D+02  0.789876D+00 -0.143090D+02 -0.658929D+01  0.805714D-01
      3   0.532800D+00  0.130985D+01  0.105674D+02  0.424673D+01  0.124793D+01
      4  -0.412018D+01 -0.105863D+01  0.898957D+00  0.403334D+01  0.573384D+01
      5   0.167302D+02  0.194650D+01 -0.203459D+02  0.935377D+01  0.362544D+01
      6  -0.108597D+01  0.427704D+01  0.976104D+00  0.504630D+01  0.421979D+01
                66            67            68            69            70 
      1  -0.231176D+01 -0.144837D+01 -0.479455D+01 -0.383140D+01 -0.545394D+01
      2  -0.560088D+01  0.454478D+00  0.179490D+01  0.119967D+01 -0.409743D+01
      3   0.791264D+01  0.993891D+00  0.299966D+01  0.263173D+01  0.955137D+01
      4   0.415982D+01  0.491912D+01  0.350111D+01  0.328955D+01  0.256178D+01
      5   0.122882D+02  0.227740D+01  0.318447D+01  0.320570D+01  0.103732D+02
      6   0.535727D+01  0.447835D+01  0.555386D+01  0.904890D+01  0.604280D+01
                71            72            73            74            75 
      1  -0.559660D+01 -0.165227D+02  0.609119D+00  0.179325D+01 -0.238198D+01
      2  -0.135014D+01 -0.141774D+02 -0.812634D+00 -0.797265D-01  0.418775D+00
      3   0.694674D+01  0.307002D+02  0.203515D+00 -0.171353D+01  0.196320D+01
      4   0.355706D+01  0.558770D+01  0.858316D+00  0.312008D+01 -0.148791D+01
      5   0.416627D+01  0.169821D+02 -0.121767D+01 -0.170927D+01  0.578839D+01
      6   0.876434D+01  0.159421D+02 -0.270501D+01  0.160731D+00 -0.514347D+00
                76            77            78            79            80 
      1   0.442928D+01 -0.782392D+01  0.118212D+02 -0.341913D+00  0.708877D+01
      2  -0.315091D+01  0.165405D+01 -0.386156D+00  0.778754D+00  0.160024D+01
      3  -0.127837D+01  0.616987D+01 -0.114350D+02 -0.436840D+00 -0.868901D+01
      4   0.303335D+01  0.542698D+01 -0.412604D+01  0.288836D-02 -0.108951D+01
      5  -0.139234D+00 -0.704283D+01  0.110994D+02  0.432071D+01  0.420361D+01
      6  -0.154109D+00 -0.131630D+02  0.140332D+02 -0.115660D+01  0.103668D+02
                81            82            83            84            85 
      1  -0.123168D+02  0.782161D+01 -0.209759D+01 -0.168313D+01 -0.199856D+01
      2  -0.676226D+01 -0.595689D+01  0.219337D+01  0.514041D+01  0.208638D+01
      3   0.190790D+02 -0.186472D+01 -0.957760D-01 -0.345728D+01 -0.878165D-01
      4   0.164776D+01 -0.764883D+01  0.855028D+01  0.732370D+01  0.843213D+01
      5  -0.842188D+01 -0.113900D+02  0.863328D+01  0.151044D+02  0.890512D+01
      6  -0.125505D+02  0.549903D+01 -0.433303D+01 -0.436001D+01 -0.587613D+01
                86            87            88            89            90 
      1  -0.400457D+01 -0.317919D+01  0.112584D+01 -0.194646D+01 -0.421523D+01
      2   0.316801D+01 -0.152132D+01  0.360459D+01 -0.214428D+01 -0.725486D+01
      3   0.836562D+00  0.470051D+01 -0.473043D+01  0.409074D+01  0.114701D+02
      4  -0.123705D+02 -0.978514D+01  0.461826D+01 -0.482259D+01 -0.706093D+01
      5  -0.114111D+02 -0.111776D+02  0.113060D+02 -0.754570D+01 -0.138253D+02
      6   0.108284D+02  0.109347D+02 -0.402461D+01  0.861438D+01  0.886549D+01
                91            92            93            94            95 
      1  -0.431502D+00  0.441785D+01 -0.476388D+00  0.159803D+02 -0.515002D+01
      2   0.271791D+01 -0.221747D+01 -0.937375D+00 -0.116657D+02  0.567645D+01
      3  -0.228641D+01 -0.220038D+01  0.141376D+01 -0.431459D+01 -0.526437D+00
      4   0.764404D+01  0.986407D+00 -0.183019D+01  0.173640D+01  0.167006D+02
      5   0.194848D+00 -0.235302D+01 -0.103403D+00 -0.826735D+01 -0.181878D+01
      6  -0.158579D+01 -0.317996D+00  0.208239D+01 -0.182558D+01 -0.548059D+01
                96            97            98            99           100 
      1  -0.365486D+01  0.102164D+01  0.335690D+00 -0.719168D+00  0.813492D+00
      2   0.454584D+01 -0.645498D-01  0.578245D+00 -0.183089D+01 -0.283146D+01
      3  -0.890977D+00 -0.957088D+00 -0.913934D+00  0.255006D+01  0.201796D+01
      4  -0.390222D+01 -0.200585D+01 -0.276942D+01  0.335078D+01 -0.570921D+01
      5   0.819323D+01  0.365577D+01  0.285841D+01 -0.380893D+01  0.235935D+01
      6   0.175177D+01  0.196705D+01  0.275355D+01 -0.335798D+01 -0.542094D+01
               101           102           103           104           105 
      1   0.754004D+01 -0.100619D+01  0.224439D+01 -0.471291D+00  0.166051D+01
      2  -0.109913D+02  0.534411D+00 -0.423882D+01  0.202331D+01 -0.189708D+01
      3   0.345125D+01  0.471775D+00  0.199444D+01 -0.155202D+01  0.236571D+00
      4   0.405676D+01 -0.500142D+01  0.264045D+01 -0.380168D+01  0.194965D+01
      5  -0.490709D+00  0.117876D+01  0.106068D+00  0.179552D+01 -0.167230D+01
      6   0.294662D+01 -0.757741D+01  0.227850D+01 -0.234063D+01  0.260044D+01
               106           107           108           109           110 
      1   0.247460D+00  0.670324D+01 -0.567727D+01 -0.123776D+01  0.409408D+01
      2  -0.263831D+01 -0.697882D+01 -0.663419D-01  0.318398D+01 -0.736942D+01
      3   0.239085D+01  0.275581D+00  0.574361D+01 -0.194622D+01  0.327534D+01
      4  -0.699068D+01  0.235125D+01 -0.534052D+01  0.241181D+00  0.636936D+01
      5   0.281337D+01 -0.133572D+01  0.270652D+01 -0.502003D+00  0.121235D+01
      6  -0.469521D+01  0.526582D+01 -0.109424D+02  0.101391D+01 -0.110236D+01
               111           112           113           114           115 
      1   0.802534D-01  0.225480D+01 -0.296238D+02 -0.738449D+01 -0.266673D+00
      2   0.211951D-01 -0.445653D+01  0.508368D+02  0.117820D+02 -0.116386D+00
      3  -0.101449D+00  0.220173D+01 -0.212130D+02 -0.439755D+01  0.383059D+00
      4   0.115581D+01  0.484295D+01  0.187084D+00 -0.315026D+00  0.111291D+01
      5   0.182349D+01 -0.246383D+00  0.125409D+01  0.682793D+00  0.146735D+01
      6  -0.441627D+00 -0.148572D+01  0.161530D+02  0.935551D+01 -0.510650D+00
               116           117           118           119           120 
      1  -0.137088D+02 -0.741049D+01 -0.267920D+01  0.905014D+01  0.408501D+01
      2   0.203203D+02  0.864495D+01  0.413273D+01 -0.770640D+01 -0.351196D+01
      3  -0.661155D+01 -0.123446D+01 -0.145353D+01 -0.134374D+01 -0.573051D+00
      4   0.109696D+01  0.348619D+00  0.625850D+00 -0.389399D+01 -0.775863D+00
      5   0.105345D+01  0.673776D+00 -0.148765D+01  0.150047D+01 -0.304741D+00
      6   0.145168D+02  0.890921D+01  0.212407D+01 -0.647764D+01 -0.284076D+01
               121           122           123           124           125 
      1   0.153945D+02 -0.191901D+02 -0.914941D+01  0.270375D+01 -0.779709D+01
      2  -0.104228D+02  0.202127D+02  0.733090D+01 -0.363167D+00  0.474078D+01
      3  -0.497179D+01 -0.102264D+01  0.181851D+01 -0.234058D+01  0.305631D+01
      4  -0.117590D+01  0.124599D+02  0.576782D+01 -0.173568D+01  0.794627D+01
      5  -0.143438D+00  0.331785D+01  0.397087D+01  0.205900D+01  0.206186D+01
      6  -0.415914D+01  0.127925D+02  0.861555D+01 -0.267637D+01  0.103384D+02
               126 
      1  -0.689926D+01
      2   0.316123D+01
      3   0.373803D+01
      4   0.204017D+01
      5   0.373793D+01
      6   0.575038D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:            1875.2 elap:             235.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.86837 -19.18786 -19.13552 -14.35825 -10.32553
 Alpha  occ. eigenvalues --  -10.25952 -10.23873  -7.95812  -5.92746  -5.92391
 Alpha  occ. eigenvalues --   -5.91774  -1.10323  -1.02212  -0.92628  -0.80754
 Alpha  occ. eigenvalues --   -0.72788  -0.64785  -0.60846  -0.56093  -0.52372
 Alpha  occ. eigenvalues --   -0.49543  -0.47282  -0.46362  -0.44003  -0.42982
 Alpha  occ. eigenvalues --   -0.40580  -0.38009  -0.34884  -0.33094  -0.31644
 Alpha  occ. eigenvalues --   -0.27948  -0.26253
 Alpha virt. eigenvalues --   -0.02251  -0.00262   0.00457   0.01913   0.02990
 Alpha virt. eigenvalues --    0.03592   0.05887   0.06034   0.07353   0.08208
 Alpha virt. eigenvalues --    0.08528   0.09870   0.10283   0.10966   0.12867
 Alpha virt. eigenvalues --    0.13443   0.13938   0.14703   0.15711   0.16608
 Alpha virt. eigenvalues --    0.17340   0.18089   0.18980   0.19231   0.21194
 Alpha virt. eigenvalues --    0.21773   0.22576   0.23197   0.24185   0.24342
 Alpha virt. eigenvalues --    0.27123   0.27442   0.27701   0.28305   0.30352
 Alpha virt. eigenvalues --    0.30525   0.32108   0.32706   0.33171   0.34489
 Alpha virt. eigenvalues --    0.34742   0.35367   0.35897   0.36716   0.37188
 Alpha virt. eigenvalues --    0.37898   0.38165   0.38915   0.40206   0.40584
 Alpha virt. eigenvalues --    0.40914   0.42503   0.43262   0.43892   0.44913
 Alpha virt. eigenvalues --    0.47410   0.47789   0.47925   0.48398   0.49075
 Alpha virt. eigenvalues --    0.50167   0.51151   0.51343   0.51956   0.53703
 Alpha virt. eigenvalues --    0.54629   0.55527   0.57029   0.58878   0.60374
 Alpha virt. eigenvalues --    0.60736   0.62108   0.62997   0.65419   0.66366
 Alpha virt. eigenvalues --    0.67278   0.68568   0.70462   0.70707   0.71860
 Alpha virt. eigenvalues --    0.73435   0.74724   0.76026   0.78046   0.80362
 Alpha virt. eigenvalues --    0.81840   0.82341   0.84506   0.84720   0.87008
 Alpha virt. eigenvalues --    0.90650   0.91836   0.92783   0.94940   0.96063
 Alpha virt. eigenvalues --    0.98171   1.01607   1.01943   1.04839   1.05844
 Alpha virt. eigenvalues --    1.07354   1.09337   1.11773   1.12668   1.15092
 Alpha virt. eigenvalues --    1.15610   1.19526   1.19876   1.24196   1.27509
 Alpha virt. eigenvalues --    1.28941   1.31656   1.37223   1.39166   1.41405
 Alpha virt. eigenvalues --    1.45974   1.48484   1.52164   1.53168   1.59258
 Alpha virt. eigenvalues --    1.62601   1.63922   1.65458   1.70614   1.71942
 Alpha virt. eigenvalues --    1.73759   1.74925   1.77909   1.81459   1.83718
 Alpha virt. eigenvalues --    1.84070   1.86518   1.87547   1.89856   1.92716
 Alpha virt. eigenvalues --    1.94478   1.96898   1.97370   2.00850   2.03620
 Alpha virt. eigenvalues --    2.04863   2.07523   2.09736   2.13949   2.14665
 Alpha virt. eigenvalues --    2.17895   2.19280   2.24513   2.28277   2.30556
 Alpha virt. eigenvalues --    2.32879   2.35639   2.36925   2.41361   2.45209
 Alpha virt. eigenvalues --    2.50954   2.56409   2.59498   2.71546   2.82938
 Alpha virt. eigenvalues --    2.84198   2.88117   2.92088   2.94594   2.99681
 Alpha virt. eigenvalues --    3.02926   3.04978   3.07067   3.12462   3.16587
 Alpha virt. eigenvalues --    3.26328   3.37290   3.45211   3.53776   3.60672
 Alpha virt. eigenvalues --    3.81919   3.94156
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.582910   0.273733   0.210507  -0.013651  -0.049408   0.000231
     2  S    0.273733  15.809626  -0.039372  -0.070070  -0.073469   0.007074
     3  C    0.210507  -0.039372   5.536966  -0.023243  -0.388758   0.056234
     4  N   -0.013651  -0.070070  -0.023243   7.295975  -0.055487   0.007029
     5  C   -0.049408  -0.073469  -0.388758  -0.055487   5.870832   0.041707
     6  O    0.000231   0.007074   0.056234   0.007029   0.041707   8.374439
     7  O    0.007083   0.009452   0.039454  -0.010390  -0.100422   0.076374
     8  H   -0.025974   0.028798   0.293123  -0.002643  -0.015133  -0.007880
     9  H    0.351152  -0.015734   0.041091  -0.000873  -0.059659   0.002656
    10  H    0.321465  -0.044348   0.089719   0.018088   0.006213   0.005774
    11  H    0.009572   0.002389  -0.051502  -0.046129   0.160343  -0.029084
    12  H   -0.056029   0.040770   0.053580   0.146493   0.021183  -0.005835
    13  H   -0.003815   0.012176   0.137583   0.008802   0.011679  -0.000101
    14  H   -0.001822   0.332552  -0.027957   0.003796   0.009850   0.011280
               7          8          9         10         11         12
     1  C    0.007083  -0.025974   0.351152   0.321465   0.009572  -0.056029
     2  S    0.009452   0.028798  -0.015734  -0.044348   0.002389   0.040770
     3  C    0.039454   0.293123   0.041091   0.089719  -0.051502   0.053580
     4  N   -0.010390  -0.002643  -0.000873   0.018088  -0.046129   0.146493
     5  C   -0.100422  -0.015133  -0.059659   0.006213   0.160343   0.021183
     6  O    0.076374  -0.007880   0.002656   0.005774  -0.029084  -0.005835
     7  O    8.147210  -0.000909   0.007718  -0.000482   0.199111  -0.017672
     8  H   -0.000909   0.923101   0.011489  -0.046906  -0.005800   0.018201
     9  H    0.007718   0.011489   0.745583  -0.032449  -0.001493   0.003375
    10  H   -0.000482  -0.046906  -0.032449   0.838046  -0.001140  -0.009697
    11  H    0.199111  -0.005800  -0.001493  -0.001140   0.519575  -0.014349
    12  H   -0.017672   0.018201   0.003375  -0.009697  -0.014349   0.808195
    13  H    0.009455  -0.037213  -0.000022  -0.001263   0.000671  -0.100994
    14  H   -0.002700   0.000114  -0.014189   0.007516  -0.000297  -0.005389
              13         14
     1  C   -0.003815  -0.001822
     2  S    0.012176   0.332552
     3  C    0.137583  -0.027957
     4  N    0.008802   0.003796
     5  C    0.011679   0.009850
     6  O   -0.000101   0.011280
     7  O    0.009455  -0.002700
     8  H   -0.037213   0.000114
     9  H   -0.000022  -0.014189
    10  H   -0.001263   0.007516
    11  H    0.000671  -0.000297
    12  H   -0.100994  -0.005389
    13  H    0.910927  -0.000093
    14  H   -0.000093   0.446997
 Mulliken charges:
               1
     1  C    0.394046
     2  S   -0.273578
     3  C    0.072575
     4  N   -0.257697
     5  C    0.620530
     6  O   -0.539899
     7  O   -0.363283
     8  H   -0.132368
     9  H   -0.038644
    10  H   -0.150535
    11  H    0.258134
    12  H    0.118168
    13  H    0.052210
    14  H    0.240342
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.204867
     2  S   -0.033236
     3  C   -0.059793
     4  N   -0.087320
     5  C    0.620530
     6  O   -0.539899
     7  O   -0.105150
 Electronic spatial extent (au):  <R**2>=            950.7802
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.4061    Y=              4.1678    Z=              1.4731  Tot=              4.6388
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -57.7423   YY=            -49.7337   ZZ=            -47.5351
   XY=              3.8331   XZ=              0.4404   YZ=              2.8528
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.0719   YY=              1.9366   ZZ=              4.1353
   XY=              3.8331   XZ=              0.4404   YZ=              2.8528
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             12.2005  YYY=             19.9102  ZZZ=              1.7239  XYY=             -5.5823
  XXY=              9.9379  XXZ=              5.1212  XZZ=              1.3472  YZZ=              1.8807
  YYZ=             -1.5484  XYZ=             -1.5950
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -768.4176 YYYY=           -320.9890 ZZZZ=           -187.3659 XXXY=             -1.5596
 XXXZ=              0.4774 YYYX=              7.2423 YYYZ=             13.6756 ZZZX=             -2.3452
 ZZZY=              0.9748 XXYY=           -182.3809 XXZZ=           -146.8896 YYZZ=            -81.4593
 XXYZ=              1.0066 YYXZ=             -1.1780 ZZXY=              5.7997
 N-N= 3.858296657633D+02 E-N=-2.473393232923D+03  KE= 7.174104060563D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               1.4 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-5.47114558D-01 1.62828086D+00 5.51659732D-01
 Polarizability= 7.16603778D+01 2.43581861D+00 7.01116046D+01
                 6.18175180D-01 5.03304063D-01 6.28141698D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.1767    0.1774        1.6794    1.6802
 2     -0.1767   -0.1774        0.1802    0.1809       -1.4082   -1.4067
 3     -1.6794   -1.6802        5.4466    5.4451       -0.1800   -0.1809
 4     -0.1802   -0.1809        0.0000    0.0000       -1.6807   -1.6802
 5     -4.0384   -4.0384        1.6807    1.6802        0.1771    0.1774
 6      0.1800    0.1809       -0.1771   -0.1774        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.5322   -0.5322        5.0407    5.0407
 2     -0.5426   -0.5426        0.0000    0.0000        5.0407    5.0407
 3     -0.5426   -0.5426       -0.5322   -0.5322        0.0000    0.0000
 4     -0.5322   -0.5322        0.5426    0.5426       -4.2202   -4.2202
 5     -5.0407   -5.0407       16.3353   16.3353       -0.5426   -0.5426
 6    -12.1151  -12.1151        5.0407    5.0407        0.5322    0.5322
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0933    0.0000       -0.7301   -0.7096       -6.7009   -6.7210
 2      0.7348    0.7096       -0.7216   -0.7235        5.6403    5.6269
 3      6.7036    6.7210      -21.8056  -21.7804        0.6780    0.7235
 4      0.7320    0.7235        0.0056    0.0000        6.7228    6.7210
 5     16.1148   16.1535       -6.7237   -6.7210       -0.6668   -0.7096
 6     -0.6905   -0.7235        0.6881    0.7096        0.0311    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0763    0.0000       10.8156   10.7700       19.8854   19.9665
 2    -10.6255  -10.7700      -20.3468  -20.4403       14.3155   14.3098
 3    -19.9478  -19.9665       13.7433   13.7486       20.4433   20.4403
 4     20.5737   20.4403       -0.0162    0.0000      -19.9613  -19.9665
 5    -28.1925  -28.0584       20.0138   19.9665       10.7178   10.7700
 6    -20.4951  -20.4403      -10.7724  -10.7700        0.0648    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1541   -0.2116       16.7416   16.7766      -33.2070  -33.2058
 2     27.5078   27.3967       28.3471   28.3927      -33.2869  -33.2058
 3     27.5467   27.3967       16.7169   16.7766      -49.2832  -49.2960
 4    -11.6010  -11.6161      -27.5021  -27.6082       17.1941   17.0508
 5    -16.0030  -16.0902       25.8575   25.8245       27.6505   27.6082
 6    -43.0667  -42.8753       16.1253   16.0902       11.4953   11.6161
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.7064    0.0022    0.0031    0.0038    0.9987    9.8467
 Low frequencies ---   70.4698   93.1565  203.5368
 Diagonal vibrational polarizability:
       32.1487654      17.1374564      15.1913916
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     70.4663                93.1553               203.5364
 Red. masses --      7.2769                 6.2202                 4.3934
 Frc consts  --      0.0213                 0.0318                 0.1072
 IR Inten    --      1.9776                 4.7155                 1.7073
 RamAct Fr= 1--      1.4671                 0.8238                 0.6080
  Dep-P Fr= 1--      0.7368                 0.7199                 0.0627
  Dep-U Fr= 1--      0.8484                 0.8371                 0.1179
 Alpha2 Fr= 1--      0.0003                 0.0004                 0.0117
 Beta2  Fr= 1--      0.2075                 0.1149                 0.0120
 AlphaG Fr= 1--     -0.0006                -0.0009                 0.0078
 Gamma2 Fr= 1--      0.6049                 0.3027                -0.1483
 Delta2 Fr= 1--      0.2600                 0.0980                -0.0304
 Raman1 Fr= 1--       5.868                  3.295                  2.432
 ROA1   Fr= 1--      66.388                 32.196                -15.212
 CID1   Fr= 1--      11.313                  9.771                 -6.255
 Raman2 Fr= 1--       2.489                  1.379                  0.143
 ROA2   Fr= 1--      12.437                  6.482                 -3.317
 CID2   Fr= 1--       4.996                  4.699                -23.129
 Raman3 Fr= 1--       4.979                  2.758                  0.287
 ROA3   Fr= 1--      66.388                 32.196                -15.212
 CID3   Fr= 1--      13.334                 11.672                -53.039
 RC180  Fr= 1--       0.697                  0.674                 -0.764
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.10  -0.03    -0.02   0.17   0.04     0.06  -0.11   0.13
     2  16     0.04   0.10  -0.10     0.21  -0.16  -0.03     0.20   0.11   0.01
     3   6    -0.00  -0.05   0.07     0.02   0.08   0.09    -0.02   0.01   0.04
     4   7    -0.03  -0.01   0.12     0.10   0.12   0.15    -0.23  -0.10  -0.15
     5   6     0.02  -0.03   0.06    -0.13   0.02  -0.03    -0.05  -0.00   0.03
     6   8     0.26   0.02   0.32    -0.23   0.02  -0.06    -0.12  -0.01  -0.04
     7   8    -0.30  -0.07  -0.28    -0.20  -0.05  -0.13    -0.05  -0.01   0.03
     8   1    -0.05  -0.09   0.10     0.05  -0.02   0.09     0.07   0.18  -0.04
     9   1    -0.01  -0.17  -0.14    -0.12   0.29   0.24     0.15  -0.21  -0.04
    10   1    -0.03  -0.17   0.05    -0.08   0.30  -0.20     0.01  -0.24   0.24
    11   1    -0.37  -0.09  -0.30    -0.08  -0.01  -0.04    -0.08  -0.02  -0.02
    12   1    -0.16   0.10   0.24     0.10   0.22   0.15    -0.25  -0.37  -0.12
    13   1     0.19  -0.02   0.17     0.17   0.10   0.20    -0.39  -0.04  -0.28
    14   1     0.07   0.18  -0.26     0.30  -0.22   0.31     0.28   0.21  -0.12
                      4                      5                      6
                      A                      A                      A
 Frequencies --    275.5753               308.5053               355.3052
 Red. masses --      2.1175                 1.3259                 1.9779
 Frc consts  --      0.0947                 0.0744                 0.1471
 IR Inten    --     22.5871                21.2824                 1.7027
 RamAct Fr= 1--      0.2093                 1.0081                 0.3644
  Dep-P Fr= 1--      0.7394                 0.4476                 0.5053
  Dep-U Fr= 1--      0.8502                 0.6184                 0.6714
 Alpha2 Fr= 1--      0.0000                 0.0062                 0.0018
 Beta2  Fr= 1--      0.0297                 0.1039                 0.0408
 AlphaG Fr= 1--     -0.0002                 0.0021                -0.0014
 Gamma2 Fr= 1--     -0.3283                -0.0107                -0.0961
 Delta2 Fr= 1--     -0.0901                 0.0595                -0.0927
 Raman1 Fr= 1--       0.837                  4.032                  1.457
 ROA1   Fr= 1--     -34.397                  0.877                -12.196
 CID1   Fr= 1--     -41.095                  0.218                 -8.368
 Raman2 Fr= 1--       0.356                  1.247                  0.489
 ROA2   Fr= 1--      -7.158                 -0.733                 -1.566
 CID2   Fr= 1--     -20.118                 -0.588                 -3.201
 Raman3 Fr= 1--       0.712                  2.494                  0.979
 ROA3   Fr= 1--     -34.397                  0.877                -12.196
 CID3   Fr= 1--     -48.336                  0.352                -12.463
 RC180  Fr= 1--       0.700                  0.237                  0.343
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.12   0.04    -0.04   0.07   0.02     0.02  -0.06  -0.01
     2  16     0.04   0.04  -0.01    -0.01  -0.01   0.02    -0.03  -0.01   0.00
     3   6    -0.02  -0.07   0.04    -0.02  -0.02   0.01     0.02   0.02   0.07
     4   7    -0.01  -0.10  -0.02     0.02  -0.05  -0.05     0.18  -0.06  -0.04
     5   6     0.01  -0.05   0.00    -0.00  -0.03   0.01    -0.00   0.04   0.06
     6   8     0.13  -0.07  -0.06     0.04  -0.05  -0.03    -0.03   0.02  -0.01
     7   8    -0.05   0.09   0.01    -0.03   0.05   0.04    -0.11   0.08  -0.02
     8   1     0.00  -0.04   0.02    -0.01  -0.01  -0.00    -0.06   0.07   0.09
     9   1    -0.29   0.21   0.20    -0.09   0.12   0.11     0.10  -0.10  -0.09
    10   1    -0.02   0.30  -0.13    -0.04   0.15  -0.08    -0.04  -0.15   0.07
    11   1    -0.14   0.08   0.09    -0.17   0.03   0.02    -0.02   0.12   0.20
    12   1     0.08  -0.22  -0.11    -0.14   0.07   0.11     0.53  -0.35  -0.39
    13   1    -0.16  -0.08  -0.09     0.34  -0.00  -0.05    -0.38  -0.02  -0.22
    14   1    -0.34  -0.38   0.48     0.57   0.50  -0.38     0.08   0.12  -0.18
                      7                      8                      9
                      A                      A                      A
 Frequencies --    373.1385               497.8906               535.9470
 Red. masses --      1.4188                 3.9946                 5.8759
 Frc consts  --      0.1164                 0.5834                 0.9944
 IR Inten    --     11.6605                 6.3859                 2.0086
 RamAct Fr= 1--      0.6906                 1.8756                 3.1177
  Dep-P Fr= 1--      0.4452                 0.6059                 0.2828
  Dep-U Fr= 1--      0.6161                 0.7546                 0.4410
 Alpha2 Fr= 1--      0.0043                 0.0050                 0.0336
 Beta2  Fr= 1--      0.0709                 0.2359                 0.2291
 AlphaG Fr= 1--      0.0056                 0.0147                -0.0219
 Gamma2 Fr= 1--     -0.5322                -0.7765                 0.3907
 Delta2 Fr= 1--     -0.1610                -0.0891                 0.0867
 Raman1 Fr= 1--       2.762                  7.502                 12.471
 ROA1   Fr= 1--     -56.240                -77.394                 40.285
 CID1   Fr= 1--     -20.360                -10.316                  3.230
 Raman2 Fr= 1--       0.851                  2.831                  2.750
 ROA2   Fr= 1--     -11.484                -17.923                  8.684
 CID2   Fr= 1--     -13.497                 -6.332                  3.158
 Raman3 Fr= 1--       1.702                  5.661                  5.499
 ROA3   Fr= 1--     -56.240                -77.394                 40.285
 CID3   Fr= 1--     -33.048                -13.670                  7.326
 RC180  Fr= 1--       0.232                  0.509                 -0.118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.06  -0.01     0.08   0.06  -0.02     0.07   0.06  -0.02
     2  16     0.01   0.00  -0.01    -0.08  -0.03  -0.07    -0.03  -0.02  -0.02
     3   6     0.00   0.01   0.00     0.19   0.04   0.24     0.01   0.25   0.09
     4   7     0.06  -0.03  -0.08    -0.09  -0.14   0.01    -0.06   0.25  -0.06
     5   6    -0.02   0.00   0.02     0.18   0.09   0.15     0.03  -0.10   0.20
     6   8    -0.04  -0.00  -0.00    -0.10   0.06  -0.07     0.18  -0.23  -0.19
     7   8    -0.05   0.08   0.05     0.03  -0.03  -0.09    -0.13  -0.14   0.08
     8   1    -0.01   0.04   0.00     0.02   0.18   0.28    -0.12   0.44   0.10
     9   1     0.15  -0.14  -0.13    -0.17   0.13   0.10     0.32  -0.07  -0.24
    10   1    -0.00  -0.19   0.12     0.08   0.21  -0.22    -0.10  -0.23   0.18
    11   1    -0.26   0.05   0.00    -0.02  -0.05  -0.19     0.03  -0.12   0.07
    12   1    -0.19   0.21   0.17    -0.40  -0.33   0.33    -0.05   0.13  -0.06
    13   1     0.68   0.06  -0.09     0.17   0.00  -0.16    -0.17   0.26  -0.09
    14   1    -0.30  -0.27   0.19    -0.12  -0.04  -0.11    -0.07  -0.06   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    569.0333               664.9503               761.5959
 Red. masses --      3.6221                 4.0267                 5.8503
 Frc consts  --      0.6910                 1.0490                 1.9993
 IR Inten    --      3.7325                 0.6373                 6.8993
 RamAct Fr= 1--      2.9065                15.1926                 5.4069
  Dep-P Fr= 1--      0.3347                 0.1797                 0.0551
  Dep-U Fr= 1--      0.5015                 0.3047                 0.1045
 Alpha2 Fr= 1--      0.0268                 0.2176                 0.1055
 Beta2  Fr= 1--      0.2429                 0.7716                 0.0942
 AlphaG Fr= 1--      0.0256                -0.1901                 0.0273
 Gamma2 Fr= 1--      0.3570                 1.4170                 0.2127
 Delta2 Fr= 1--     -0.2894                 0.1682                 0.1841
 Raman1 Fr= 1--      11.626                 60.771                 21.627
 ROA1   Fr= 1--      25.010                141.419                 26.314
 CID1   Fr= 1--       2.151                  2.327                  1.217
 Raman2 Fr= 1--       2.915                  9.259                  1.130
 ROA2   Fr= 1--      10.883                 32.663                  3.633
 CID2   Fr= 1--       3.733                  3.528                  3.215
 Raman3 Fr= 1--       5.831                 18.518                  2.260
 ROA3   Fr= 1--      25.010                141.419                 26.314
 CID3   Fr= 1--       4.289                  7.637                 11.644
 RC180  Fr= 1--       0.003                 -0.391                 -0.791
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.07  -0.16     0.09   0.09   0.35    -0.17  -0.04   0.10
     2  16    -0.01  -0.01   0.01    -0.09  -0.04  -0.15    -0.00   0.01  -0.01
     3   6     0.16  -0.06  -0.11     0.09   0.02   0.02    -0.03  -0.02  -0.06
     4   7    -0.08   0.05   0.03     0.02   0.02  -0.01    -0.02   0.14  -0.04
     5   6    -0.00  -0.11  -0.01    -0.09  -0.05  -0.13     0.35  -0.16   0.11
     6   8    -0.08  -0.10   0.10     0.02  -0.01   0.06    -0.18  -0.18   0.09
     7   8    -0.10   0.13   0.08     0.03   0.03   0.03     0.10   0.16  -0.20
     8   1     0.20  -0.11  -0.11     0.49  -0.04  -0.15    -0.21   0.21  -0.03
     9   1     0.12   0.16  -0.01     0.21  -0.11   0.03    -0.14  -0.10   0.01
    10   1     0.32   0.21  -0.28     0.10  -0.07   0.56    -0.09  -0.07   0.23
    11   1    -0.29   0.13   0.23    -0.06   0.02   0.00    -0.23   0.17   0.26
    12   1    -0.13  -0.06   0.08    -0.02  -0.09   0.04     0.10   0.26  -0.16
    13   1    -0.40  -0.11   0.21    -0.11   0.01  -0.01    -0.04   0.08   0.06
    14   1    -0.12  -0.00  -0.20     0.24   0.05   0.22     0.24   0.04   0.34
                     13                     14                     15
                      A                      A                      A
 Frequencies --    785.0366               836.5683               854.0571
 Red. masses --      1.4107                 2.6045                 1.3488
 Frc consts  --      0.5122                 1.0739                 0.5797
 IR Inten    --      0.6145                35.0444               107.8109
 RamAct Fr= 1--      7.6805                 3.3375                 1.3015
  Dep-P Fr= 1--      0.0933                 0.3885                 0.2994
  Dep-U Fr= 1--      0.1707                 0.5595                 0.4609
 Alpha2 Fr= 1--      0.1367                 0.0258                 0.0134
 Beta2  Fr= 1--      0.2185                 0.3112                 0.1000
 AlphaG Fr= 1--      0.1483                -0.0747                 0.0720
 Gamma2 Fr= 1--     -0.2345                -1.8718                -0.5003
 Delta2 Fr= 1--     -0.1526                -0.3683                -0.4017
 Raman1 Fr= 1--      30.722                 13.350                  5.206
 ROA1   Fr= 1--     -27.393               -191.481                -60.880
 CID1   Fr= 1--      -0.892                -14.343                -11.695
 Raman2 Fr= 1--       2.622                  3.735                  1.200
 ROA2   Fr= 1--      -4.406                -41.977                 -8.793
 CID2   Fr= 1--      -1.681                -11.239                 -7.330
 Raman3 Fr= 1--       5.243                  7.470                  2.399
 ROA3   Fr= 1--     -27.393               -191.481                -60.880
 CID3   Fr= 1--      -5.225                -25.633                -25.374
 RC180  Fr= 1--      -0.659                  0.119                 -0.078
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.12   0.12     0.06  -0.01   0.08     0.04   0.03  -0.01
     2  16     0.00   0.00  -0.02    -0.02   0.01  -0.03    -0.00  -0.00  -0.00
     3   6     0.01  -0.00  -0.01    -0.03  -0.12  -0.18    -0.03   0.06   0.02
     4   7     0.01   0.07  -0.04    -0.01  -0.03  -0.01    -0.08  -0.06   0.05
     5   6    -0.00   0.00   0.01     0.08   0.11   0.18    -0.02  -0.03  -0.05
     6   8     0.00  -0.00  -0.00     0.00   0.07  -0.07     0.01  -0.02   0.03
     7   8    -0.01  -0.00   0.01    -0.11  -0.06   0.02     0.00   0.01  -0.05
     8   1     0.07   0.08  -0.06    -0.13   0.03  -0.15    -0.02   0.07   0.01
     9   1    -0.19   0.14   0.53     0.03   0.01   0.11     0.09   0.03  -0.02
    10   1    -0.05   0.19  -0.36     0.34   0.17   0.12    -0.00  -0.00  -0.01
    11   1     0.05   0.01   0.05     0.39   0.05   0.30     0.48   0.17   0.64
    12   1     0.06   0.13  -0.08     0.00   0.28  -0.03     0.19   0.04  -0.20
    13   1     0.05   0.06  -0.01     0.05  -0.24   0.32     0.39   0.14  -0.19
    14   1    -0.38  -0.08  -0.51     0.24   0.05   0.33    -0.06  -0.01  -0.09
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.3840               971.3966              1049.6172
 Red. masses --      1.4575                 1.5020                 1.8482
 Frc consts  --      0.6931                 0.8350                 1.1997
 IR Inten    --     78.0786                33.5542                30.8994
 RamAct Fr= 1--      1.6098                 2.7370                 0.9490
  Dep-P Fr= 1--      0.7280                 0.7446                 0.4122
  Dep-U Fr= 1--      0.8426                 0.8536                 0.5838
 Alpha2 Fr= 1--      0.0006                 0.0002                 0.0067
 Beta2  Fr= 1--      0.2261                 0.3894                 0.0923
 AlphaG Fr= 1--      0.0036                -0.0004                -0.0242
 Gamma2 Fr= 1--     -1.4545                 2.5882                -0.8876
 Delta2 Fr= 1--     -0.3428                 1.0449                 0.1414
 Raman1 Fr= 1--       6.439                 10.948                  3.796
 ROA1   Fr= 1--    -150.602                281.907                -80.684
 CID1   Fr= 1--     -23.388                 25.750                -21.256
 Raman2 Fr= 1--       2.713                  4.673                  1.108
 ROA2   Fr= 1--     -32.166                 53.759                -22.434
 CID2   Fr= 1--     -11.857                 11.505                -20.246
 Raman3 Fr= 1--       5.426                  9.345                  2.216
 ROA3   Fr= 1--    -150.602                281.907                -80.684
 CID3   Fr= 1--     -27.757                 30.165                -36.409
 RC180  Fr= 1--       0.685                  0.707                  0.168
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.03  -0.03    -0.02  -0.12  -0.04    -0.14   0.06   0.01
     2  16     0.00   0.00   0.01    -0.02   0.01   0.00     0.02  -0.01   0.02
     3   6     0.08  -0.02   0.06     0.10  -0.02   0.04     0.16   0.01  -0.09
     4   7     0.06   0.06  -0.10    -0.05   0.07   0.00    -0.05  -0.03   0.04
     5   6    -0.03  -0.00  -0.03    -0.02   0.00  -0.04     0.05   0.02   0.03
     6   8     0.01   0.01   0.02     0.01   0.01   0.00    -0.00   0.03  -0.02
     7   8    -0.02   0.00  -0.01    -0.03  -0.02   0.04    -0.05  -0.02   0.04
     8   1     0.10  -0.06   0.05     0.15  -0.06   0.02     0.55   0.04  -0.28
     9   1    -0.16  -0.06  -0.07    -0.37  -0.07   0.07    -0.21  -0.17  -0.33
    10   1    -0.10  -0.06  -0.00     0.20   0.13  -0.16    -0.29  -0.17   0.16
    11   1     0.46   0.14   0.47    -0.06  -0.02  -0.00    -0.03  -0.01   0.01
    12   1    -0.46  -0.08   0.39     0.21  -0.01  -0.23     0.16   0.05  -0.16
    13   1    -0.20  -0.11   0.14     0.21   0.28  -0.29     0.12  -0.02   0.04
    14   1     0.03  -0.00   0.08     0.37   0.09   0.50    -0.20  -0.04  -0.32
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1107.3356              1164.9029              1216.3142
 Red. masses --      1.8300                 1.4600                 2.4714
 Frc consts  --      1.3221                 1.1673                 2.1542
 IR Inten    --     13.5247                 7.8250                15.5110
 RamAct Fr= 1--      1.6763                 2.3521                 5.4604
  Dep-P Fr= 1--      0.3624                 0.5699                 0.4510
  Dep-U Fr= 1--      0.5320                 0.7261                 0.6216
 Alpha2 Fr= 1--      0.0141                 0.0080                 0.0333
 Beta2  Fr= 1--      0.1486                 0.2846                 0.5657
 AlphaG Fr= 1--      0.0172                -0.0311                 0.0477
 Gamma2 Fr= 1--      0.4922                 2.3298                -2.5747
 Delta2 Fr= 1--     -0.3283                 0.3978                -0.7272
 Raman1 Fr= 1--       6.705                  9.409                 21.841
 ROA1   Fr= 1--      36.743                236.389               -270.438
 CID1   Fr= 1--       5.480                 25.125                -12.382
 Raman2 Fr= 1--       1.783                  3.416                  6.788
 ROA2   Fr= 1--      14.438                 52.733                -55.974
 CID2   Fr= 1--       8.096                 15.439                 -8.245
 Raman3 Fr= 1--       3.567                  6.831                 13.577
 ROA3   Fr= 1--      36.743                236.389               -270.438
 CID3   Fr= 1--      10.301                 34.605                -19.919
 RC180  Fr= 1--       0.064                  0.452                  0.243
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.09  -0.02     0.05   0.03  -0.01    -0.02  -0.02  -0.00
     2  16    -0.01   0.02  -0.00     0.00  -0.01   0.01     0.00  -0.00   0.00
     3   6     0.04   0.18  -0.06    -0.01  -0.07   0.11     0.02   0.02  -0.08
     4   7     0.02  -0.11   0.05    -0.02   0.00  -0.06     0.01   0.01   0.02
     5   6    -0.05  -0.02   0.00    -0.09   0.00   0.02    -0.18   0.03   0.22
     6   8     0.01  -0.04   0.01     0.01  -0.02   0.01     0.00  -0.10   0.01
     7   8     0.02   0.03  -0.01     0.04   0.03  -0.03     0.06   0.10  -0.09
     8   1     0.15   0.52  -0.19     0.04   0.42  -0.03     0.20  -0.42  -0.05
     9   1     0.05   0.08   0.24    -0.40  -0.16  -0.27    -0.04  -0.03  -0.02
    10   1    -0.23  -0.05  -0.30     0.16   0.05   0.08     0.19   0.08   0.08
    11   1     0.02   0.01  -0.07     0.09   0.01  -0.15     0.49   0.08  -0.44
    12   1    -0.03   0.08   0.09     0.17   0.45  -0.25    -0.05  -0.26   0.09
    13   1    -0.08  -0.31   0.33    -0.00  -0.23   0.31     0.11   0.18  -0.23
    14   1     0.20   0.04   0.33    -0.03   0.00  -0.09    -0.03  -0.01  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1239.5727              1281.8524              1327.7968
 Red. masses --      1.3059                 1.5389                 1.2748
 Frc consts  --      1.1822                 1.4898                 1.3242
 IR Inten    --      2.1128                 5.0482                28.5637
 RamAct Fr= 1--      5.1871                 3.2499                 5.5754
  Dep-P Fr= 1--      0.7495                 0.7500                 0.2900
  Dep-U Fr= 1--      0.8568                 0.8571                 0.4496
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0589
 Beta2  Fr= 1--      0.7407                 0.4643                 0.4178
 AlphaG Fr= 1--      0.0006                -0.0002                 0.0088
 Gamma2 Fr= 1--     -1.6663                 2.2494                -1.3365
 Delta2 Fr= 1--      1.2349                -0.4614                -0.4062
 Raman1 Fr= 1--      20.748                 13.000                 22.302
 ROA1   Fr= 1--    -120.447                201.175               -141.297
 CID1   Fr= 1--      -5.805                 15.475                 -6.336
 Raman2 Fr= 1--       8.889                  5.571                  5.013
 ROA2   Fr= 1--     -49.871                 57.677                -28.826
 CID2   Fr= 1--      -5.611                 10.353                 -5.750
 Raman3 Fr= 1--      17.777                 11.142                 10.026
 ROA3   Fr= 1--    -120.447                201.175               -141.297
 CID3   Fr= 1--      -6.775                 18.055                -14.093
 RC180  Fr= 1--       0.714                  0.714                 -0.101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.02   0.02    -0.11   0.00  -0.03    -0.07  -0.04  -0.08
     2  16     0.01  -0.01   0.00     0.00   0.00  -0.01     0.00  -0.00  -0.00
     3   6     0.07   0.07  -0.07     0.14  -0.08   0.04    -0.08   0.02   0.07
     4   7     0.01  -0.02   0.03    -0.05   0.01  -0.03     0.01  -0.00  -0.00
     5   6    -0.01  -0.01  -0.05    -0.05   0.00  -0.00     0.02   0.00   0.01
     6   8     0.01  -0.01   0.01     0.00  -0.00   0.01     0.00   0.01  -0.01
     7   8    -0.01   0.00   0.02     0.01   0.01   0.00     0.01  -0.02  -0.01
     8   1    -0.52   0.28   0.16    -0.27   0.01   0.22     0.56   0.07  -0.25
     9   1    -0.22  -0.10  -0.08     0.69   0.26   0.30     0.25   0.15   0.18
    10   1     0.54   0.24   0.33    -0.03  -0.06   0.14     0.55   0.19   0.28
    11   1    -0.02  -0.00   0.00     0.09   0.01  -0.12    -0.17  -0.02   0.17
    12   1    -0.06  -0.14   0.10     0.15   0.21  -0.22    -0.03   0.04   0.04
    13   1    -0.01   0.01  -0.02     0.07  -0.10   0.14    -0.06  -0.01   0.00
    14   1    -0.11  -0.02  -0.19     0.00   0.00   0.00    -0.05  -0.01  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1395.6630              1415.3336              1456.0159
 Red. masses --      1.3078                 1.6732                 1.0892
 Frc consts  --      1.5009                 1.9748                 1.3605
 IR Inten    --      9.7749               393.7293                18.6735
 RamAct Fr= 1--      4.7862                 3.4333                 6.0413
  Dep-P Fr= 1--      0.7487                 0.1196                 0.6932
  Dep-U Fr= 1--      0.8563                 0.2136                 0.8188
 Alpha2 Fr= 1--      0.0001                 0.0573                 0.0060
 Beta2  Fr= 1--      0.6830                 0.1222                 0.8244
 AlphaG Fr= 1--     -0.0016                -0.0096                -0.0016
 Gamma2 Fr= 1--      2.4107                 0.2987                -0.0869
 Delta2 Fr= 1--     -1.0389                 0.3300                -0.1103
 Raman1 Fr= 1--      19.145                 13.733                 24.165
 ROA1   Fr= 1--     198.184                 39.231                -11.875
 CID1   Fr= 1--      10.352                  2.857                 -0.491
 Raman2 Fr= 1--       8.197                  1.467                  9.893
 ROA2   Fr= 1--      66.168                  4.528                 -1.204
 CID2   Fr= 1--       8.073                  3.087                 -0.122
 Raman3 Fr= 1--      16.393                  2.933                 19.786
 ROA3   Fr= 1--     198.184                 39.231                -11.875
 CID3   Fr= 1--      12.089                 13.374                 -0.600
 RC180  Fr= 1--       0.713                 -0.573                  0.638
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.00  -0.01  -0.02     0.05   0.02  -0.06
     2  16    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   6    -0.02  -0.14  -0.01    -0.05   0.04   0.04     0.00  -0.01  -0.02
     4   7     0.03   0.04   0.05     0.00  -0.02  -0.01     0.00   0.00   0.01
     5   6    -0.01   0.00  -0.01     0.13  -0.00  -0.10    -0.01  -0.01   0.01
     6   8    -0.00  -0.00   0.01    -0.02  -0.04   0.03     0.00   0.01  -0.00
     7   8    -0.01   0.01   0.01    -0.09   0.04   0.07     0.00  -0.00  -0.00
     8   1     0.02   0.75  -0.25     0.11  -0.12   0.01    -0.04   0.05  -0.02
     9   1     0.18   0.02  -0.02    -0.04   0.04   0.06    -0.41   0.32   0.47
    10   1    -0.09  -0.02  -0.07     0.11   0.00   0.09    -0.11  -0.49   0.49
    11   1     0.18   0.02  -0.14     0.69   0.07  -0.63    -0.02  -0.00   0.02
    12   1    -0.09  -0.26   0.18     0.02   0.13  -0.03    -0.01  -0.03   0.02
    13   1     0.03   0.25  -0.28    -0.01  -0.04   0.01     0.01   0.03  -0.03
    14   1     0.01   0.00   0.02    -0.01  -0.00  -0.02     0.00   0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1651.5691              1833.7569              2672.3617
 Red. masses --      1.0930                 9.6526                 1.0383
 Frc consts  --      1.7566                19.1239                 4.3687
 IR Inten    --     34.5368               275.0958                 0.4201
 RamAct Fr= 1--      5.5993                12.4627                97.1730
  Dep-P Fr= 1--      0.7432                 0.2488                 0.1635
  Dep-U Fr= 1--      0.8527                 0.3985                 0.2810
 Alpha2 Fr= 1--      0.0007                 0.1482                 1.4515
 Beta2  Fr= 1--      0.7957                 0.8277                 4.5511
 AlphaG Fr= 1--     -0.0079                 0.2199                 0.4049
 Gamma2 Fr= 1--      0.8322                 2.0381                 4.9374
 Delta2 Fr= 1--      0.0755                 0.3287                 2.2423
 Raman1 Fr= 1--      22.397                 49.851                388.692
 ROA1   Fr= 1--      82.311                206.179                545.744
 CID1   Fr= 1--       3.675                  4.136                  1.404
 Raman2 Fr= 1--       9.549                  9.932                 54.613
 ROA2   Fr= 1--      19.369                 46.286                100.560
 CID2   Fr= 1--       2.028                  4.660                  1.841
 Raman3 Fr= 1--      19.097                 19.865                109.226
 ROA3   Fr= 1--      82.311                206.179                545.744
 CID3   Fr= 1--       4.310                 10.379                  4.996
 RC180  Fr= 1--       0.705                 -0.203                 -0.438
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.01   0.01   0.00    -0.00   0.00   0.00
     2  16     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.02  -0.03  -0.01
     3   6     0.03  -0.00  -0.01     0.01  -0.04  -0.00     0.00   0.00   0.00
     4   7     0.02  -0.07   0.03     0.00  -0.01   0.00    -0.00   0.00  -0.00
     5   6    -0.01  -0.00   0.01     0.03   0.70  -0.17     0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00    -0.02  -0.43   0.10     0.00  -0.00   0.00
     7   8     0.00   0.00  -0.00     0.02  -0.07   0.00    -0.00  -0.00   0.00
     8   1    -0.03  -0.03   0.02    -0.01   0.02  -0.00     0.00  -0.00  -0.00
     9   1     0.00  -0.00  -0.00    -0.05   0.04   0.02    -0.00  -0.00   0.00
    10   1    -0.02  -0.01  -0.01    -0.07  -0.07   0.03     0.01  -0.01  -0.01
    11   1    -0.01  -0.00   0.03    -0.39   0.02   0.34    -0.00  -0.00   0.00
    12   1    -0.13   0.70   0.13     0.00   0.03  -0.01     0.00  -0.00   0.00
    13   1    -0.41   0.24  -0.49    -0.03  -0.02   0.01     0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00    -0.01  -0.01  -0.03    -0.53   0.80   0.28
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3029.0107              3076.3473              3138.2037
 Red. masses --      1.0823                 1.0626                 1.1031
 Frc consts  --      5.8507                 5.9248                 6.4009
 IR Inten    --     10.0562                13.7054                 1.1267
 RamAct Fr= 1--    126.1292               134.3838                60.8874
  Dep-P Fr= 1--      0.2658                 0.0724                 0.5672
  Dep-U Fr= 1--      0.4199                 0.1351                 0.7239
 Alpha2 Fr= 1--      1.4297                 2.5158                 0.2104
 Beta2  Fr= 1--      8.8277                 3.0248                 7.3458
 AlphaG Fr= 1--      0.3798                -0.5457                -0.4874
 Gamma2 Fr= 1--     -0.4447                 4.8153                -9.4254
 Delta2 Fr= 1--      0.7542                -0.0776                -1.3803
 Raman1 Fr= 1--     504.517                537.535                243.550
 ROA1   Fr= 1--     -18.558                459.782               -949.008
 CID1   Fr= 1--      -0.037                  0.855                 -3.897
 Raman2 Fr= 1--     105.932                 36.297                 88.149
 ROA2   Fr= 1--     -16.706                116.187               -215.168
 CID2   Fr= 1--      -0.158                  3.201                 -2.441
 Raman3 Fr= 1--     211.864                 72.595                176.299
 ROA3   Fr= 1--     -18.558                459.782               -949.008
 CID3   Fr= 1--      -0.088                  6.334                 -5.383
 RC180  Fr= 1--      -0.160                 -0.730                  0.448
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.04  -0.02  -0.06     0.02  -0.09   0.02
     2  16     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.03  -0.02  -0.07    -0.00  -0.00  -0.01     0.00  -0.00   0.00
     4   7     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     5   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     8   1     0.41   0.22   0.87     0.05   0.03   0.10    -0.00  -0.00  -0.01
     9   1    -0.01   0.05  -0.03     0.03  -0.40   0.24    -0.04   0.74  -0.48
    10   1     0.05  -0.07  -0.05    -0.47   0.60   0.43    -0.25   0.31   0.23
    11   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.01  -0.00
    12   1    -0.01  -0.00  -0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    13   1     0.00  -0.01  -0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
    14   1     0.00  -0.00  -0.00    -0.00   0.01   0.01    -0.00   0.01   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3440.0024              3467.0433              3575.8782
 Red. masses --      1.0631                 1.0553                 1.0886
 Frc consts  --      7.4122                 7.4739                 8.2015
 IR Inten    --    223.0207                29.2497                15.1602
 RamAct Fr= 1--    101.1375                61.8484                81.7566
  Dep-P Fr= 1--      0.0516                 0.0828                 0.3874
  Dep-U Fr= 1--      0.0981                 0.1530                 0.5585
 Alpha2 Fr= 1--      1.9903                 1.1290                 0.6331
 Beta2  Fr= 1--      1.6534                 1.5773                 7.6097
 AlphaG Fr= 1--      0.1969                -0.5746                 0.6483
 Gamma2 Fr= 1--     -2.6699                14.3346                -4.1736
 Delta2 Fr= 1--     -0.4417                 4.6154                -6.4456
 Raman1 Fr= 1--     404.550                247.394                327.026
 ROA1   Fr= 1--    -270.448               1523.811               -606.927
 CID1   Fr= 1--      -0.669                  6.159                 -1.856
 Raman2 Fr= 1--      19.841                 18.928                 91.316
 ROA2   Fr= 1--     -60.545                307.107                -48.601
 CID2   Fr= 1--      -3.052                 16.225                 -0.532
 Raman3 Fr= 1--      39.682                 37.856                182.632
 ROA3   Fr= 1--    -270.448               1523.811               -606.927
 CID3   Fr= 1--      -6.815                 40.253                 -3.323
 RC180  Fr= 1--      -0.804                 -0.694                  0.117
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     2  16     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     4   7     0.01  -0.01   0.01    -0.04   0.02  -0.03    -0.01  -0.06  -0.05
     5   6    -0.00  -0.01   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     6   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     7   8     0.01  -0.06   0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.00  -0.00   0.00     0.00  -0.00   0.01     0.00   0.00   0.01
     9   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    10   1     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    11   1    -0.13   0.93  -0.13    -0.04   0.30  -0.04     0.00  -0.02   0.00
    12   1    -0.19  -0.01  -0.20     0.60   0.03   0.63     0.28  -0.00   0.26
    13   1    -0.01   0.11   0.08     0.02  -0.31  -0.20    -0.10   0.77   0.50
    14   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   584.363651138.252301369.74446
           X            0.99958   0.02619  -0.01219
           Y           -0.02594   0.99946   0.02040
           Z            0.01272  -0.02008   0.99972
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.14822     0.07609     0.06323
 Rotational constants (GHZ):           3.08839     1.58554     1.31758
 Zero-point vibrational energy     284670.1 (Joules/Mol)
                                   68.03778 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    101.39   134.03   292.84   396.49   443.87
          (Kelvin)            511.21   536.86   716.35   771.11   818.71
                              956.72  1095.77  1129.49  1203.64  1228.80
                             1292.57  1397.62  1510.17  1593.21  1676.04
                             1750.00  1783.47  1844.30  1910.40  2008.05
                             2036.35  2094.88  2376.24  2638.37  3844.93
                             4358.07  4426.18  4515.18  4949.40  4988.30
                             5144.89
 
 Zero-point correction=                           0.108425 (Hartree/Particle)
 Thermal correction to Energy=                    0.116188
 Thermal correction to Enthalpy=                  0.117132
 Thermal correction to Gibbs Free Energy=         0.075757
 Sum of electronic and zero-point Energies=           -722.021435
 Sum of electronic and thermal Energies=              -722.013672
 Sum of electronic and thermal Enthalpies=            -722.012728
 Sum of electronic and thermal Free Energies=         -722.054102
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.909             27.928             87.080
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.301
 Vibrational             71.131             21.966             18.493
 Vibration     1          0.598              1.968              4.140
 Vibration     2          0.602              1.954              3.593
 Vibration     3          0.639              1.835              2.101
 Vibration     4          0.677              1.719              1.561
 Vibration     5          0.698              1.658              1.370
 Vibration     6          0.731              1.564              1.143
 Vibration     7          0.745              1.527              1.067
 Vibration     8          0.853              1.255              0.663
 Vibration     9          0.891              1.171              0.574
 Vibration    10          0.925              1.098              0.506
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.142598D-34        -34.845886        -80.235618
 Total V=0       0.106208D+16         15.026156         34.599003
 Vib (Bot)       0.797534D-48        -48.098251       -110.750315
 Vib (Bot)    1  0.292664D+01          0.466369          1.073855
 Vib (Bot)    2  0.220589D+01          0.343583          0.791129
 Vib (Bot)    3  0.978319D+00         -0.009520         -0.021920
 Vib (Bot)    4  0.699292D+00         -0.155342         -0.357687
 Vib (Bot)    5  0.613462D+00         -0.212212         -0.488637
 Vib (Bot)    6  0.517473D+00         -0.286112         -0.658798
 Vib (Bot)    7  0.486864D+00         -0.312592         -0.719770
 Vib (Bot)    8  0.330716D+00         -0.480545         -1.106496
 Vib (Bot)    9  0.296748D+00         -0.527612         -1.214872
 Vib (Bot)   10  0.270726D+00         -0.567470         -1.306648
 Vib (V=0)       0.594007D+02          1.773791          4.084306
 Vib (V=0)    1  0.346904D+01          0.540210          1.243879
 Vib (V=0)    2  0.276184D+01          0.441199          1.015898
 Vib (V=0)    3  0.159868D+01          0.203763          0.469181
 Vib (V=0)    4  0.135966D+01          0.133429          0.307232
 Vib (V=0)    5  0.129141D+01          0.111065          0.255738
 Vib (V=0)    6  0.121957D+01          0.086206          0.198497
 Vib (V=0)    7  0.119788D+01          0.078413          0.180553
 Vib (V=0)    8  0.109948D+01          0.041186          0.094835
 Vib (V=0)    9  0.108143D+01          0.033998          0.078283
 Vib (V=0)   10  0.106859D+01          0.028810          0.066338
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.341685D+06          5.533626         12.741645
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3   33          3 3 3            2                            1      1      111 1 111 1 1 1                                     
     5   44          1 0 0            6                            8      6      443 3 222 1 1 0  9  88877   6  55 4   33 32 2       
     7   64          3 7 2            7                            3      5      519 2 841 6 0 5  7  95386   6  63 9   75 07 0   97  
     6   70          8 6 9            2                            4      2      656 8 206 5 7 0  1  84752   5  96 8   35 96 4   30  
 
     X   XX          X X X            X                            X      X      XXX X XXX X X X  X  XXXXX   X  XX X   XX XX X   XX  
          X                                                        X      X       X            X  X  XXX                             
          X                                                        X              X                  XX                              
          X                                                        X              X                  XX                              
          X                                                        X              X                   X                              
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009784   -0.000012703    0.000024141
      2       16          -0.000010683   -0.000002410   -0.000007852
      3        6          -0.000005456    0.000026473   -0.000032166
      4        7           0.000020671   -0.000029716    0.000024212
      5        6           0.000059206    0.000058794   -0.000084195
      6        8          -0.000006378   -0.000036015    0.000030193
      7        8          -0.000061307   -0.000029170    0.000042898
      8        1          -0.000006865   -0.000003132    0.000005992
      9        1           0.000008251    0.000006710   -0.000006944
     10        1          -0.000004315    0.000003253   -0.000003995
     11        1           0.000014168    0.000002391    0.000005921
     12        1          -0.000015161    0.000009488    0.000002767
     13        1          -0.000004213    0.000012087    0.000001160
     14        1           0.000002297   -0.000006051   -0.000002131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084195 RMS     0.000026055
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.805544D+02  0.336048D+01 -0.354784D+00
      2   0.336048D+01  0.777409D+02 -0.361756D+00
      3  -0.354784D+00 -0.361756D+00  0.696642D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.768825D-01 -0.307960D+01 -0.368506D+01
      2  -0.168869D+02 -0.707799D+01 -0.296911D+02
      3   0.144550D+02  0.925084D+01  0.695118D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.641341D+02 -0.224474D+02 -0.365198D+02
      2   0.319613D+02  0.165020D+02  0.127762D+02
      3   0.321728D+02  0.594535D+01  0.237436D+02
      4  -0.362895D+01 -0.145800D+02 -0.124018D+02
      5  -0.239122D+02 -0.138641D+02 -0.419767D+02
      6  -0.241409D+01  0.929355D+01  0.131477D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.966795D+00 -0.106035D+01  0.220569D+01 -0.980198D+00  0.113028D+01
      2  -0.106035D+01  0.129581D+01  0.241337D+01  0.113028D+01  0.647004D-01
      3   0.220569D+01  0.241337D+01  0.468666D+01  0.261346D+01 -0.367757D+01
                 6             7             8             9            10 
      1   0.261346D+01  0.538064D+01  0.352279D+01  0.450671D+01 -0.895526D+01
      2  -0.367757D+01  0.352279D+01 -0.828868D+00  0.155987D+01  0.505234D+00
      3   0.293899D+01  0.450671D+01  0.155987D+01  0.275279D+01 -0.284666D+01
                11            12            13            14            15 
      1   0.505234D+00 -0.284666D+01  0.273867D+01 -0.439727D+01 -0.864470D+00
      2  -0.423670D+01 -0.558539D+00 -0.439727D+01  0.235257D+01  0.331553D+00
      3  -0.558539D+00 -0.464088D+01 -0.864470D+00  0.331553D+00  0.205339D+00
                16            17            18            19            20 
      1  -0.462898D+01 -0.193293D+01 -0.587153D+01 -0.479569D+00  0.207700D+01
      2  -0.193293D+01  0.569350D+00 -0.930335D+00  0.207700D+01 -0.153285D+01
      3  -0.587153D+01 -0.930335D+00 -0.726900D+01 -0.210888D+01 -0.206054D+01
                21            22            23            24            25 
      1  -0.210888D+01  0.145012D+01 -0.169896D+01 -0.127572D+01 -0.340373D+01
      2  -0.206054D+01 -0.169896D+01 -0.543227D+00  0.133844D+01 -0.227429D+01
      3  -0.235606D+01 -0.127572D+01  0.133844D+01 -0.793062D+00 -0.378681D+01
                26            27            28            29            30 
      1  -0.227429D+01 -0.378681D+01  0.201274D+01  0.102794D+01  0.114909D+01
      2   0.464443D-01 -0.195262D+01  0.102794D+01  0.402322D+01 -0.824571D-01
      3  -0.195262D+01 -0.479452D+01  0.114909D+01 -0.824571D-01  0.149430D+01
                31            32            33            34            35 
      1   0.642857D+00  0.270669D+01 -0.941251D-01  0.206130D+01  0.741168D+00
      2   0.270669D+01 -0.136499D+01 -0.296298D+01  0.741168D+00 -0.297893D+01
      3  -0.941251D-01 -0.296298D+01 -0.849008D-01  0.182223D+01 -0.223928D+00
                36            37            38            39            40 
      1   0.182223D+01  0.594516D+00 -0.176530D+01  0.859853D+00 -0.313436D+00
      2  -0.223928D+00 -0.176530D+01  0.201439D+01  0.913135D+00  0.450913D+00
      3   0.115600D+00  0.859853D+00  0.913135D+00  0.499098D+00  0.910017D+00
                41            42            43            44            45 
      1   0.450913D+00  0.910017D+00 -0.103762D+01  0.159638D+01 -0.257558D+00
      2   0.539090D+01 -0.209625D+01  0.159638D+01 -0.302222D+01  0.146558D+00
      3  -0.209625D+01  0.289304D+00 -0.257558D+00  0.146558D+00 -0.645836D-01
                46            47            48            49            50 
      1  -0.545284D+00 -0.256943D+01  0.576080D+00 -0.387548D+01  0.106213D+01
      2  -0.256943D+01  0.285723D+00 -0.593189D+00  0.106213D+01 -0.125883D+02
      3   0.576080D+00 -0.593189D+00 -0.146211D+00 -0.110049D+00  0.237252D+01
                51            52            53            54            55 
      1  -0.110049D+00  0.143458D+01 -0.711501D+00  0.230627D+00  0.583098D+01
      2   0.237252D+01 -0.711501D+00  0.189345D+01 -0.284342D+01  0.508547D+00
      3  -0.259040D+01  0.230627D+00 -0.284342D+01  0.208533D+01 -0.252181D+01
                56            57            58            59            60 
      1   0.508547D+00 -0.252181D+01 -0.222242D+01  0.301883D+01  0.840387D+00
      2   0.846953D+00 -0.284321D+00  0.301883D+01 -0.394027D+01 -0.579692D+00
      3  -0.284321D+00  0.126164D+01  0.840387D+00 -0.579692D+00 -0.659884D+00
                61            62            63            64            65 
      1  -0.172469D+01 -0.382082D+00  0.242602D+01  0.238465D+01  0.304798D+00
      2  -0.382082D+00  0.700087D+00  0.352036D+00  0.304798D+00  0.871429D+00
      3   0.242602D+01  0.352036D+00 -0.320564D+01  0.251487D+01  0.985353D+00
                66            67            68            69            70 
      1   0.251487D+01  0.271392D+00  0.122428D+01  0.793477D+00  0.365141D+01
      2   0.985353D+00  0.122428D+01  0.157145D+01  0.139121D+01  0.110774D+01
      3   0.235981D+01  0.793477D+00  0.139121D+01  0.118334D+01  0.326534D+01
                71            72            73            74            75 
      1   0.110774D+01  0.326534D+01  0.498431D+00 -0.722745D+00  0.667596D+00
      2   0.177637D+01  0.204022D+01 -0.722745D+00 -0.455637D+00 -0.693247D-01
      3   0.204022D+01  0.773508D+01  0.667596D+00 -0.693247D-01 -0.280008D+00
                76            77            78            79            80 
      1  -0.187427D+01 -0.474299D+00 -0.679654D+00  0.548052D+00 -0.128257D+00
      2  -0.474299D+00 -0.363686D+01  0.283725D+01 -0.128257D+00  0.183081D+01
      3  -0.679654D+00  0.283725D+01 -0.456331D+01 -0.243868D+00 -0.228526D+01
                81            82            83            84            85 
      1  -0.243868D+00 -0.277917D+01  0.147954D+01  0.151781D+01  0.224493D+01
      2  -0.228526D+01  0.147954D+01 -0.147713D+01 -0.148118D+01 -0.150881D+01
      3   0.425667D+01  0.151781D+01 -0.148118D+01 -0.280576D+01 -0.128462D+01
                86            87            88            89            90 
      1  -0.150881D+01 -0.128462D+01  0.995401D+00 -0.959887D+00 -0.213746D+01
      2   0.321756D+01  0.270505D+01 -0.959887D+00  0.149741D+01  0.162361D+01
      3   0.270505D+01  0.259310D+01 -0.213746D+01  0.162361D+01  0.318214D+01
                91            92            93            94            95 
      1   0.955919D+00  0.151584D+01 -0.321775D-01  0.388398D+01 -0.902940D+00
      2   0.151584D+01 -0.379793D+00 -0.311949D+00 -0.902940D+00  0.507286D+01
      3  -0.321775D-01 -0.311949D+00  0.304967D+00 -0.148819D+01 -0.588591D+00
                96            97            98            99           100 
      1  -0.148819D+01 -0.498497D+00 -0.433704D+00  0.820854D+00 -0.260453D+01
      2  -0.588591D+00 -0.433704D+00 -0.718252D+00  0.657822D+00 -0.582492D+00
      3   0.160349D+01  0.820854D+00  0.657822D+00 -0.151940D+01 -0.166809D+01
               101           102           103           104           105 
      1  -0.582492D+00 -0.166809D+01 -0.576933D+00 -0.129953D+01  0.176445D+00
      2  -0.270974D+01  0.418151D+00 -0.129953D+01  0.448096D+00 -0.638568D+00
      3   0.418151D+00 -0.137458D+01  0.176445D+00 -0.638568D+00  0.396222D+00
               106           107           108           109           110 
      1  -0.348499D+01 -0.656540D+00 -0.103884D+01  0.363511D+00  0.924448D+00
      2  -0.656540D+00 -0.234136D+01  0.120002D+01  0.924448D+00 -0.126832D+01
      3  -0.103884D+01  0.120002D+01 -0.302792D+01  0.197806D-01 -0.351033D-01
               111           112           113           114           115 
      1   0.197806D-01  0.159591D+01 -0.933857D+00 -0.200991D+00  0.738288D+00
      2  -0.351033D-01 -0.933857D+00  0.954041D+01  0.215106D+01  0.136054D-01
      3   0.650857D-01 -0.200991D+00  0.215106D+01  0.160886D+01 -0.100520D+00
               116           117           118           119           120 
      1   0.136054D-01 -0.100520D+00  0.175626D+01 -0.164303D+01 -0.333156D+00
      2   0.421797D+01  0.200353D+01 -0.164303D+01  0.272263D+01  0.746594D+00
      3   0.200353D+01  0.146593D+01 -0.333156D+00  0.746594D+00  0.931948D+00
               121           122           123           124           125 
      1  -0.298513D+01  0.162257D+01  0.664033D+00 -0.311716D-01  0.497505D+00
      2   0.162257D+01 -0.558491D+01 -0.258343D+01  0.497505D+00 -0.264226D+01
      3   0.664033D+00 -0.258343D+01 -0.212708D+01  0.364808D+00 -0.134811D+01
               126 
      1   0.364808D+00
      2  -0.134811D+01
      3  -0.171249D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.322645D+01  0.705911D+00  0.505178D+01 -0.207926D+01 -0.122917D+01
      2   0.668903D+01  0.178930D+01 -0.490538D+01  0.157701D+01  0.290663D+01
      3  -0.222025D+01  0.131715D+01  0.125016D+01  0.789359D+01  0.520610D+01
                 6             7             8             9            10 
      1  -0.102444D+02  0.424613D+01 -0.946017D+00  0.479107D+01 -0.355704D+01
      2  -0.834956D+01 -0.137405D+02 -0.513636D+01 -0.110946D+02  0.116415D+02
      3  -0.303815D+01  0.329994D+01 -0.445659D+00  0.206431D+01  0.355283D+01
                11            12            13            14            15 
      1   0.120833D+01 -0.371207D+01 -0.161157D+01 -0.635780D+01 -0.117534D+02
      2   0.617327D+01  0.226196D+02  0.670713D+01 -0.109685D+01  0.283064D+00
      3  -0.189414D+02 -0.235739D+01 -0.728278D+00  0.977963D+01  0.305989D+01
                16            17            18            19            20 
      1   0.909714D-01  0.534949D+01 -0.850694D+00  0.434669D+01 -0.653573D-01
      2   0.157545D+01 -0.257589D+00  0.107663D+02 -0.652697D+01 -0.406899D+01
      3  -0.372964D+01  0.380906D+01  0.826213D+00 -0.134726D+01 -0.314484D+01
                21            22            23            24            25 
      1  -0.638697D+00 -0.173963D+00 -0.125824D+01  0.169813D+01  0.784272D+00
      2   0.147626D+01 -0.689114D+01 -0.106328D+00 -0.171873D+01 -0.690153D+00
      3  -0.857327D+00  0.379739D+01  0.416794D+01  0.597203D+00  0.952211D+00
                26            27            28            29            30 
      1   0.683650D+01 -0.197853D+01 -0.601265D+01 -0.355034D+01 -0.424877D+01
      2  -0.235985D+01  0.695281D+00  0.346411D+01 -0.342850D+00  0.778501D+01
      3  -0.166346D+01 -0.716845D+00  0.643221D+01 -0.465608D+01  0.442242D+01
                31            32            33            34            35 
      1  -0.150445D+01  0.115544D+02 -0.294269D+01 -0.607396D+01  0.490183D+01
      2   0.212583D+01 -0.234541D+01  0.530074D+00  0.111267D+01  0.251667D+01
      3   0.388527D+01  0.408470D+01  0.231906D+01  0.557001D+01  0.689416D+01
                36            37            38            39            40 
      1   0.107481D+01 -0.860970D+00  0.322157D+01  0.112763D+01  0.333058D+01
      2  -0.100952D+01 -0.147828D+02  0.369538D+01 -0.122833D+01 -0.152863D+01
      3   0.354498D+01  0.815279D+01 -0.630458D+01 -0.103514D+01 -0.101489D+02
                41            42            43            44            45 
      1   0.169553D+01  0.625147D+01 -0.251596D+01  0.693395D+01 -0.251862D+01
      2   0.130270D+01  0.310932D+01 -0.145664D+02  0.348166D+01  0.953496D+01
      3  -0.107844D+02 -0.108957D+01  0.225413D+01 -0.191612D+01  0.517759D+00
                46            47            48            49            50 
      1   0.901319D+00 -0.373314D+00  0.474657D+00  0.997333D+00 -0.255505D+01
      2   0.339838D+01 -0.217560D+01  0.291042D+01  0.263191D+01 -0.138680D+00
      3   0.378665D+01 -0.124665D+01  0.877434D+00  0.155427D+02  0.179388D+02
                51            52            53            54            55 
      1  -0.118700D+02  0.285645D+00  0.346591D+00  0.238974D+01  0.277563D+00
      2  -0.497543D+01 -0.500806D+00 -0.521648D+01  0.971469D+00  0.270520D+01
      3  -0.210219D+01 -0.132584D+01 -0.122723D+01  0.469024D+01 -0.121023D+01
                56            57            58            59            60 
      1  -0.420461D+01 -0.148981D+01 -0.425661D+01  0.865764D+01 -0.296433D+01
      2  -0.203916D+01  0.714196D+01 -0.707217D+00  0.986670D+00 -0.182051D+01
      3  -0.940790D+01  0.101251D+01 -0.671378D+01  0.169770D+02  0.172438D+01
                61            62            63            64            65 
      1   0.124504D+01  0.268253D+01  0.327074D+00 -0.887956D+00  0.132257D+01
      2   0.504025D+01 -0.122682D+01 -0.102252D+02 -0.148788D+01 -0.387477D+00
      3  -0.608215D+00  0.241486D+01 -0.141791D+01  0.130095D+01 -0.164689D+01
                66            67            68            69            70 
      1  -0.718336D+00  0.882032D+00  0.222748D+01 -0.683128D+00 -0.118467D+00
      2   0.717223D-01  0.763586D+00 -0.975180D+00  0.579387D+00 -0.466662D+01
      3   0.139936D+01  0.520697D+00 -0.124017D+01 -0.164688D+00  0.132511D+01
                71            72            73            74            75 
      1   0.236807D+01 -0.222016D+01 -0.799003D+00  0.721546D+00 -0.548437D+00
      2  -0.306105D+00  0.474640D+00 -0.370370D+01  0.650364D+00  0.414498D+00
      3  -0.901984D+00  0.786481D+00 -0.143155D+01 -0.902805D+00 -0.313063D+00
                76            77            78            79            80 
      1   0.583606D+00 -0.591534D+01  0.357987D+01 -0.154782D+00  0.531887D+01
      2   0.409098D+01 -0.286359D+01  0.594912D+01 -0.251264D+01  0.219984D+01
      3   0.182547D+01 -0.572052D+01  0.389004D+01 -0.627421D+00  0.198504D+01
                81            82            83            84            85 
      1  -0.363944D+01  0.194601D+01 -0.169321D+01 -0.984295D+00 -0.145152D+01
      2  -0.286364D+01  0.158613D+01 -0.107816D+00  0.299285D+01 -0.279083D+01
      3  -0.272811D+01  0.108204D+01 -0.330657D+01 -0.191930D+01  0.451386D+00
                86            87            88            89            90 
      1   0.378088D+01  0.140194D+01 -0.893159D+00  0.359643D+01  0.308261D+00
      2  -0.129926D+01 -0.176339D+01 -0.775773D+00 -0.698031D+00 -0.740197D+00
      3   0.388861D+01  0.314666D+01 -0.538479D+00  0.184596D+01  0.146233D+01
                91            92            93            94            95 
      1  -0.147107D+01  0.331211D+01 -0.947259D+00  0.430715D+01 -0.986752D+01
      2  -0.205787D+01  0.103590D+01 -0.378529D-01  0.113617D+01 -0.377664D+01
      3  -0.102618D+01  0.387828D+01  0.857395D+00  0.842028D+01 -0.199651D+02
                96            97            98            99           100 
      1   0.172469D+00 -0.947870D+00  0.197068D+01  0.806191D+00  0.685079D+01
      2   0.360645D+01 -0.114829D+01  0.180053D+01 -0.770178D+00 -0.475141D+01
      3   0.712812D-01 -0.404593D-01  0.345047D+00 -0.179735D+00 -0.979783D+01
               101           102           103           104           105 
      1   0.229783D+01  0.530824D+01  0.142766D+01  0.155548D+01 -0.444157D+00
      2  -0.106566D+01 -0.269903D+01 -0.190723D+01 -0.232028D+01 -0.655320D+00
      3  -0.366015D+01 -0.460284D+01 -0.133363D+01 -0.228154D+01  0.492307D+00
               106           107           108           109           110 
      1   0.558542D+01  0.124957D+01  0.575157D+01  0.657528D+00  0.657745D+00
      2  -0.649122D+01 -0.211827D+01 -0.131547D+01  0.267168D+00  0.242435D+00
      3  -0.965891D+01 -0.167659D+01 -0.290741D+01 -0.294664D+00  0.172053D+01
               111           112           113           114           115 
      1   0.284862D+00  0.114745D+01 -0.731446D+01 -0.602195D+01  0.323748D+00
      2   0.436738D-01 -0.204283D-01  0.221770D+01  0.944963D+00 -0.494900D+00
      3  -0.260476D+00  0.633538D+01 -0.743345D+01 -0.248089D+01  0.249665D+01
               116           117           118           119           120 
      1  -0.500053D+01 -0.423557D+01  0.183524D+01 -0.356078D+01  0.104050D+01
      2   0.189664D+01  0.104202D+01  0.338245D+01 -0.357928D+01 -0.175361D+01
      3  -0.308953D+01 -0.180262D+01 -0.865889D+01  0.743166D+01  0.170630D+01
               121           122           123           124           125 
      1  -0.142173D+01  0.520635D+01 -0.101157D+01 -0.177609D+00  0.326229D+01
      2  -0.518713D+01  0.750852D+01  0.428055D+01 -0.241959D+01  0.374349D+01
      3   0.105309D+02 -0.129370D+02 -0.660243D+01  0.630904D+00 -0.637354D+01
               126 
      1  -0.185754D+00
      2   0.471122D+01
      3  -0.413969D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.679363D+01 -0.869462D+00 -0.517090D+01 -0.248211D+01  0.650563D+01
      2   0.194280D+00 -0.410188D+01  0.557173D+01 -0.157147D+01  0.105877D+01
      3   0.659935D+01  0.497134D+01 -0.400830D+00  0.405358D+01 -0.756440D+01
      4   0.382423D+01 -0.605380D+01 -0.577237D+01 -0.274805D+01  0.277228D+01
      5  -0.255477D+01 -0.831102D+01 -0.176302D+02 -0.119176D+02  0.130308D+02
      6  -0.261259D+01  0.416191D+01  0.416423D+01  0.632651D+01  0.222899D+01
                 6             7             8             9            10 
      1  -0.875807D+01 -0.237481D+02 -0.103322D+02 -0.901108D+01  0.587872D+02
      2   0.544823D+01  0.107631D+02  0.116245D+01  0.565559D+01 -0.319849D+02
      3   0.330984D+01  0.129851D+02  0.916972D+01  0.335550D+01 -0.268023D+02
      4   0.917333D+01 -0.135016D+02 -0.153660D+01  0.579459D+00  0.620273D+01
      5  -0.417833D+01 -0.166701D+02 -0.388068D+00 -0.838545D+01  0.153019D+02
      6  -0.123119D+02  0.319596D+01 -0.101293D+02  0.208681D+01 -0.111093D+01
                11            12            13            14            15 
      1  -0.329765D+01  0.628282D+01 -0.157590D+02  0.136637D+02  0.565197D+01
      2   0.750884D+01 -0.609725D+01  0.152014D+02  0.561710D+01 -0.684383D+01
      3  -0.421118D+01 -0.185567D+00  0.557619D+00 -0.192808D+02  0.119186D+01
      4   0.291671D+02  0.130365D+01  0.336249D+02  0.200859D+01  0.108393D+01
      5  -0.273224D+00  0.348279D+02  0.163151D+01  0.196614D+01  0.360918D+01
      6   0.778376D+01  0.455195D+01  0.539535D+01 -0.949059D+01  0.111800D+02
                16            17            18            19            20 
      1   0.112942D+02  0.867926D+01  0.106735D+02  0.121055D+01  0.746032D+01
      2  -0.115079D+02 -0.548574D+01 -0.256169D+02  0.776258D+01 -0.303884D+01
      3   0.213726D+00 -0.319352D+01  0.149434D+02 -0.897313D+01 -0.442148D+01
      4   0.669944D+01 -0.219256D+01  0.468603D+01  0.222158D+01  0.931360D+00
      5   0.400427D+02  0.759590D+01  0.279866D+02 -0.431410D+01 -0.970742D+00
      6   0.725461D+01  0.102941D+02 -0.302274D+00 -0.410436D+01 -0.504862D+01
                21            22            23            24            25 
      1   0.710768D+01  0.352673D+00 -0.959138D+00  0.998107D+00  0.135700D+02
      2   0.280132D+01  0.221400D+01 -0.179833D+01  0.250196D+01 -0.171161D+01
      3  -0.990900D+01 -0.256667D+01  0.275747D+01 -0.350006D+01 -0.118584D+02
      4  -0.286768D+01 -0.564213D+01 -0.692108D+01  0.157435D+01  0.478437D+01
      5  -0.652009D+01  0.243132D+01 -0.124610D+01 -0.741669D+01 -0.362843D+01
      6  -0.716067D+01 -0.249905D+01  0.755627D+00 -0.224195D+01 -0.575948D+01
                26            27            28            29            30 
      1   0.311224D+01  0.832027D+01  0.684550D+01 -0.128517D+02  0.603456D+00
      2   0.928956D+01  0.665060D+01 -0.643159D+00  0.180122D+02 -0.394126D+00
      3  -0.124018D+02 -0.149709D+02 -0.620234D+01 -0.516050D+01 -0.209330D+00
      4   0.157918D+01 -0.585222D+01  0.156642D+01  0.346365D+01  0.524080D+01
      5  -0.369816D+01 -0.979025D+01 -0.187202D+01  0.383659D+00  0.525412D+01
      6  -0.213454D+01 -0.983888D+01  0.451511D+01 -0.208692D+01  0.783220D+01
                31            32            33            34            35 
      1  -0.566498D+01  0.395344D+01  0.907456D+01 -0.353305D+01  0.960858D+01
      2   0.945712D+01 -0.691008D+01 -0.139282D+02  0.448585D+01 -0.196819D+02
      3  -0.379215D+01  0.295664D+01  0.485363D+01 -0.952806D+00  0.100733D+02
      4   0.817351D+01  0.998054D+01 -0.392903D+01  0.381678D+01 -0.543730D+01
      5  -0.716204D+00 -0.220989D+01  0.255027D+01  0.424790D+01  0.757119D+00
      6  -0.148287D+01 -0.175999D+02  0.361279D+01  0.496481D+01 -0.814229D+00
                36            37            38            39            40 
      1   0.206040D+01 -0.642712D+01 -0.589517D+01  0.249625D+01 -0.221918D+01
      2  -0.444746D+01  0.154031D+01  0.279562D+01 -0.886010D+01  0.457551D+01
      3   0.238706D+01  0.488681D+01  0.309954D+01  0.636385D+01 -0.235634D+01
      4   0.612880D+01 -0.586941D+01  0.168597D+01  0.274599D+01 -0.109165D+02
      5  -0.437784D+01  0.842583D+01  0.293331D+01 -0.399611D+01  0.494585D+01
      6  -0.171202D+01  0.492910D+00 -0.441388D+00 -0.176238D-01 -0.237361D+01
                41            42            43            44            45 
      1   0.167715D+02 -0.258692D+01  0.152979D+02  0.299701D+01 -0.724153D+00
      2  -0.282391D+02 -0.135564D+01 -0.120363D+02  0.206675D+01 -0.472080D+00
      3   0.114676D+02  0.394255D+01 -0.326164D+01 -0.506377D+01  0.119623D+01
      4   0.202287D+02 -0.499187D+01  0.962011D+01 -0.271409D+01  0.178338D+01
      5  -0.835439D+01  0.450318D+01 -0.112217D+01  0.138002D+01  0.101253D+02
      6   0.769046D+01 -0.991378D+01  0.285226D+01  0.379142D+00  0.264662D+01
                46            47            48            49            50 
      1   0.437932D+01 -0.651930D+01  0.996758D+00 -0.570427D+01 -0.296489D+02
      2   0.285165D+01  0.294908D+01  0.260812D+00 -0.944009D+00  0.538126D+02
      3  -0.723097D+01  0.357021D+01 -0.125757D+01  0.664828D+01 -0.241637D+02
      4  -0.838710D+01  0.138199D+02 -0.364142D+01  0.198384D+02 -0.363510D+02
      5   0.391190D+01 -0.365533D+01  0.594591D+01 -0.276588D+01  0.110543D+02
      6  -0.211885D+01  0.173040D+01 -0.199937D+01  0.342556D+01 -0.114333D+02
                51            52            53            54            55 
      1   0.693573D+01  0.231246D+00  0.319719D+01 -0.774241D+01  0.421657D+02
      2  -0.497176D+01  0.176086D+01 -0.466615D+01  0.438199D+01 -0.272680D+02
      3  -0.196397D+01 -0.199211D+01  0.146896D+01  0.336042D+01 -0.148977D+02
      4   0.659923D+01 -0.486259D+01  0.508998D+01 -0.879800D+01  0.375734D+01
      5  -0.982277D+01  0.495889D+01 -0.969501D+01  0.638849D+01 -0.165642D+02
      6   0.165015D+02 -0.300814D+01  0.152486D+02 -0.683442D+01  0.967155D+00
                56            57            58            59            60 
      1   0.298430D+01 -0.909493D+01 -0.761983D+01  0.894466D+01  0.264349D+01
      2  -0.274954D+00  0.108896D+02  0.694195D+01 -0.525262D+01 -0.238703D+01
      3  -0.270935D+01 -0.179463D+01  0.677874D+00 -0.369204D+01 -0.256457D+00
      4   0.980399D+01 -0.914675D+00  0.137957D+02 -0.104610D+02 -0.274331D+01
      5  -0.886962D+00  0.160076D+02  0.389885D+01 -0.352017D+01 -0.354697D+01
      6  -0.119524D+01  0.923793D+00 -0.240284D+01  0.314338D+01  0.649736D+01
                61            62            63            64            65 
      1  -0.119118D+02 -0.209972D+01  0.374158D+01  0.234256D+01 -0.132850D+01
      2   0.113790D+02  0.789874D+00 -0.143090D+02 -0.658929D+01  0.805708D-01
      3   0.532800D+00  0.130985D+01  0.105674D+02  0.424673D+01  0.124793D+01
      4  -0.412018D+01 -0.105863D+01  0.898954D+00  0.403334D+01  0.573384D+01
      5   0.167302D+02  0.194650D+01 -0.203459D+02  0.935378D+01  0.362544D+01
      6  -0.108597D+01  0.427704D+01  0.976108D+00  0.504630D+01  0.421979D+01
                66            67            68            69            70 
      1  -0.231176D+01 -0.144837D+01 -0.479455D+01 -0.383140D+01 -0.545395D+01
      2  -0.560088D+01  0.454478D+00  0.179490D+01  0.119967D+01 -0.409743D+01
      3   0.791264D+01  0.993891D+00  0.299966D+01  0.263173D+01  0.955138D+01
      4   0.415982D+01  0.491912D+01  0.350111D+01  0.328955D+01  0.256178D+01
      5   0.122882D+02  0.227740D+01  0.318447D+01  0.320570D+01  0.103732D+02
      6   0.535727D+01  0.447834D+01  0.555386D+01  0.904890D+01  0.604280D+01
                71            72            73            74            75 
      1  -0.559659D+01 -0.165227D+02  0.609121D+00  0.179325D+01 -0.238198D+01
      2  -0.135014D+01 -0.141774D+02 -0.812635D+00 -0.797272D-01  0.418776D+00
      3   0.694673D+01  0.307002D+02  0.203514D+00 -0.171352D+01  0.196320D+01
      4   0.355706D+01  0.558770D+01  0.858317D+00  0.312008D+01 -0.148791D+01
      5   0.416627D+01  0.169821D+02 -0.121767D+01 -0.170927D+01  0.578839D+01
      6   0.876433D+01  0.159421D+02 -0.270501D+01  0.160729D+00 -0.514345D+00
                76            77            78            79            80 
      1   0.442928D+01 -0.782392D+01  0.118212D+02 -0.341912D+00  0.708877D+01
      2  -0.315091D+01  0.165405D+01 -0.386154D+00  0.778754D+00  0.160024D+01
      3  -0.127837D+01  0.616987D+01 -0.114350D+02 -0.436842D+00 -0.868901D+01
      4   0.303335D+01  0.542698D+01 -0.412605D+01  0.288836D-02 -0.108952D+01
      5  -0.139235D+00 -0.704284D+01  0.110995D+02  0.432071D+01  0.420361D+01
      6  -0.154111D+00 -0.131630D+02  0.140332D+02 -0.115660D+01  0.103668D+02
                81            82            83            84            85 
      1  -0.123168D+02  0.782160D+01 -0.209759D+01 -0.168313D+01 -0.199856D+01
      2  -0.676226D+01 -0.595688D+01  0.219337D+01  0.514041D+01  0.208637D+01
      3   0.190790D+02 -0.186472D+01 -0.957754D-01 -0.345728D+01 -0.878160D-01
      4   0.164776D+01 -0.764883D+01  0.855028D+01  0.732370D+01  0.843213D+01
      5  -0.842188D+01 -0.113900D+02  0.863328D+01  0.151044D+02  0.890511D+01
      6  -0.125505D+02  0.549903D+01 -0.433304D+01 -0.436001D+01 -0.587614D+01
                86            87            88            89            90 
      1  -0.400457D+01 -0.317919D+01  0.112584D+01 -0.194646D+01 -0.421523D+01
      2   0.316801D+01 -0.152132D+01  0.360459D+01 -0.214428D+01 -0.725486D+01
      3   0.836562D+00  0.470051D+01 -0.473043D+01  0.409074D+01  0.114701D+02
      4  -0.123705D+02 -0.978514D+01  0.461826D+01 -0.482259D+01 -0.706093D+01
      5  -0.114111D+02 -0.111776D+02  0.113060D+02 -0.754570D+01 -0.138253D+02
      6   0.108285D+02  0.109347D+02 -0.402461D+01  0.861438D+01  0.886549D+01
                91            92            93            94            95 
      1  -0.431495D+00  0.441785D+01 -0.476389D+00  0.159803D+02 -0.515001D+01
      2   0.271790D+01 -0.221747D+01 -0.937373D+00 -0.116657D+02  0.567645D+01
      3  -0.228641D+01 -0.220038D+01  0.141376D+01 -0.431459D+01 -0.526436D+00
      4   0.764404D+01  0.986407D+00 -0.183019D+01  0.173639D+01  0.167006D+02
      5   0.194845D+00 -0.235302D+01 -0.103401D+00 -0.826735D+01 -0.181878D+01
      6  -0.158579D+01 -0.317997D+00  0.208239D+01 -0.182558D+01 -0.548059D+01
                96            97            98            99           100 
      1  -0.365486D+01  0.102164D+01  0.335688D+00 -0.719167D+00  0.813492D+00
      2   0.454584D+01 -0.645489D-01  0.578246D+00 -0.183089D+01 -0.283146D+01
      3  -0.890977D+00 -0.957088D+00 -0.913934D+00  0.255006D+01  0.201796D+01
      4  -0.390221D+01 -0.200585D+01 -0.276942D+01  0.335078D+01 -0.570921D+01
      5   0.819323D+01  0.365577D+01  0.285841D+01 -0.380893D+01  0.235935D+01
      6   0.175177D+01  0.196705D+01  0.275355D+01 -0.335798D+01 -0.542094D+01
               101           102           103           104           105 
      1   0.754005D+01 -0.100619D+01  0.224439D+01 -0.471294D+00  0.166051D+01
      2  -0.109913D+02  0.534413D+00 -0.423882D+01  0.202332D+01 -0.189708D+01
      3   0.345125D+01  0.471775D+00  0.199444D+01 -0.155202D+01  0.236571D+00
      4   0.405675D+01 -0.500142D+01  0.264045D+01 -0.380168D+01  0.194965D+01
      5  -0.490709D+00  0.117876D+01  0.106069D+00  0.179552D+01 -0.167230D+01
      6   0.294662D+01 -0.757741D+01  0.227850D+01 -0.234063D+01  0.260044D+01
               106           107           108           109           110 
      1   0.247459D+00  0.670324D+01 -0.567727D+01 -0.123776D+01  0.409407D+01
      2  -0.263830D+01 -0.697882D+01 -0.663398D-01  0.318398D+01 -0.736941D+01
      3   0.239085D+01  0.275580D+00  0.574361D+01 -0.194622D+01  0.327533D+01
      4  -0.699068D+01  0.235125D+01 -0.534052D+01  0.241184D+00  0.636935D+01
      5   0.281337D+01 -0.133572D+01  0.270651D+01 -0.502003D+00  0.121235D+01
      6  -0.469521D+01  0.526582D+01 -0.109424D+02  0.101391D+01 -0.110236D+01
               111           112           113           114           115 
      1   0.802524D-01  0.225479D+01 -0.296238D+02 -0.738449D+01 -0.266675D+00
      2   0.211970D-01 -0.445652D+01  0.508368D+02  0.117820D+02 -0.116383D+00
      3  -0.101449D+00  0.220173D+01 -0.212130D+02 -0.439755D+01  0.383058D+00
      4   0.115581D+01  0.484295D+01  0.187098D+00 -0.315023D+00  0.111292D+01
      5   0.182349D+01 -0.246383D+00  0.125410D+01  0.682795D+00  0.146735D+01
      6  -0.441626D+00 -0.148572D+01  0.161530D+02  0.935551D+01 -0.510647D+00
               116           117           118           119           120 
      1  -0.137088D+02 -0.741049D+01 -0.267919D+01  0.905014D+01  0.408501D+01
      2   0.203203D+02  0.864495D+01  0.413273D+01 -0.770640D+01 -0.351196D+01
      3  -0.661155D+01 -0.123446D+01 -0.145353D+01 -0.134374D+01 -0.573051D+00
      4   0.109697D+01  0.348622D+00  0.625851D+00 -0.389399D+01 -0.775863D+00
      5   0.105346D+01  0.673778D+00 -0.148765D+01  0.150047D+01 -0.304741D+00
      6   0.145168D+02  0.890921D+01  0.212407D+01 -0.647764D+01 -0.284076D+01
               121           122           123           124           125 
      1   0.153945D+02 -0.191901D+02 -0.914941D+01  0.270375D+01 -0.779709D+01
      2  -0.104227D+02  0.202127D+02  0.733090D+01 -0.363165D+00  0.474078D+01
      3  -0.497179D+01 -0.102264D+01  0.181851D+01 -0.234058D+01  0.305631D+01
      4  -0.117590D+01  0.124599D+02  0.576782D+01 -0.173568D+01  0.794627D+01
      5  -0.143437D+00  0.331786D+01  0.397088D+01  0.205900D+01  0.206186D+01
      6  -0.415913D+01  0.127925D+02  0.861555D+01 -0.267637D+01  0.103384D+02
               126 
      1  -0.689926D+01
      2   0.316123D+01
      3   0.373803D+01
      4   0.204017D+01
      5   0.373793D+01
      6   0.575038D+01
 Leave Link  716 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.805544D+02  0.336048D+01 -0.354784D+00
      2   0.336048D+01  0.777409D+02 -0.361756D+00
      3  -0.354784D+00 -0.361756D+00  0.696642D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.768825D-01 -0.307960D+01 -0.368506D+01
      2  -0.168869D+02 -0.707799D+01 -0.296911D+02
      3   0.144550D+02  0.925084D+01  0.695118D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.641341D+02 -0.224474D+02 -0.365198D+02
      2   0.319613D+02  0.165020D+02  0.127762D+02
      3   0.321728D+02  0.594535D+01  0.237436D+02
      4  -0.362895D+01 -0.145800D+02 -0.124018D+02
      5  -0.239122D+02 -0.138641D+02 -0.419767D+02
      6  -0.241409D+01  0.929355D+01  0.131477D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.966795D+00 -0.106035D+01  0.220569D+01 -0.980198D+00  0.113028D+01
      2  -0.106035D+01  0.129581D+01  0.241337D+01  0.113028D+01  0.647004D-01
      3   0.220569D+01  0.241337D+01  0.468666D+01  0.261346D+01 -0.367757D+01
                 6             7             8             9            10 
      1   0.261346D+01  0.538064D+01  0.352279D+01  0.450671D+01 -0.895526D+01
      2  -0.367757D+01  0.352279D+01 -0.828868D+00  0.155987D+01  0.505234D+00
      3   0.293899D+01  0.450671D+01  0.155987D+01  0.275279D+01 -0.284666D+01
                11            12            13            14            15 
      1   0.505234D+00 -0.284666D+01  0.273867D+01 -0.439727D+01 -0.864470D+00
      2  -0.423670D+01 -0.558539D+00 -0.439727D+01  0.235257D+01  0.331553D+00
      3  -0.558539D+00 -0.464088D+01 -0.864470D+00  0.331553D+00  0.205339D+00
                16            17            18            19            20 
      1  -0.462898D+01 -0.193293D+01 -0.587153D+01 -0.479569D+00  0.207700D+01
      2  -0.193293D+01  0.569350D+00 -0.930335D+00  0.207700D+01 -0.153285D+01
      3  -0.587153D+01 -0.930335D+00 -0.726900D+01 -0.210888D+01 -0.206054D+01
                21            22            23            24            25 
      1  -0.210888D+01  0.145012D+01 -0.169896D+01 -0.127572D+01 -0.340373D+01
      2  -0.206054D+01 -0.169896D+01 -0.543227D+00  0.133844D+01 -0.227429D+01
      3  -0.235606D+01 -0.127572D+01  0.133844D+01 -0.793062D+00 -0.378681D+01
                26            27            28            29            30 
      1  -0.227429D+01 -0.378681D+01  0.201274D+01  0.102794D+01  0.114909D+01
      2   0.464443D-01 -0.195262D+01  0.102794D+01  0.402322D+01 -0.824571D-01
      3  -0.195262D+01 -0.479452D+01  0.114909D+01 -0.824571D-01  0.149430D+01
                31            32            33            34            35 
      1   0.642857D+00  0.270669D+01 -0.941251D-01  0.206130D+01  0.741168D+00
      2   0.270669D+01 -0.136499D+01 -0.296298D+01  0.741168D+00 -0.297893D+01
      3  -0.941251D-01 -0.296298D+01 -0.849008D-01  0.182223D+01 -0.223928D+00
                36            37            38            39            40 
      1   0.182223D+01  0.594516D+00 -0.176530D+01  0.859853D+00 -0.313436D+00
      2  -0.223928D+00 -0.176530D+01  0.201439D+01  0.913135D+00  0.450913D+00
      3   0.115600D+00  0.859853D+00  0.913135D+00  0.499098D+00  0.910017D+00
                41            42            43            44            45 
      1   0.450913D+00  0.910017D+00 -0.103762D+01  0.159638D+01 -0.257558D+00
      2   0.539090D+01 -0.209625D+01  0.159638D+01 -0.302222D+01  0.146558D+00
      3  -0.209625D+01  0.289304D+00 -0.257558D+00  0.146558D+00 -0.645836D-01
                46            47            48            49            50 
      1  -0.545284D+00 -0.256943D+01  0.576080D+00 -0.387548D+01  0.106213D+01
      2  -0.256943D+01  0.285723D+00 -0.593189D+00  0.106213D+01 -0.125883D+02
      3   0.576080D+00 -0.593189D+00 -0.146211D+00 -0.110049D+00  0.237252D+01
                51            52            53            54            55 
      1  -0.110049D+00  0.143458D+01 -0.711501D+00  0.230627D+00  0.583098D+01
      2   0.237252D+01 -0.711501D+00  0.189345D+01 -0.284342D+01  0.508547D+00
      3  -0.259040D+01  0.230627D+00 -0.284342D+01  0.208533D+01 -0.252181D+01
                56            57            58            59            60 
      1   0.508547D+00 -0.252181D+01 -0.222242D+01  0.301883D+01  0.840387D+00
      2   0.846953D+00 -0.284321D+00  0.301883D+01 -0.394027D+01 -0.579692D+00
      3  -0.284321D+00  0.126164D+01  0.840387D+00 -0.579692D+00 -0.659884D+00
                61            62            63            64            65 
      1  -0.172469D+01 -0.382082D+00  0.242602D+01  0.238465D+01  0.304798D+00
      2  -0.382082D+00  0.700087D+00  0.352036D+00  0.304798D+00  0.871429D+00
      3   0.242602D+01  0.352036D+00 -0.320564D+01  0.251487D+01  0.985353D+00
                66            67            68            69            70 
      1   0.251487D+01  0.271392D+00  0.122428D+01  0.793477D+00  0.365141D+01
      2   0.985353D+00  0.122428D+01  0.157145D+01  0.139121D+01  0.110774D+01
      3   0.235981D+01  0.793477D+00  0.139121D+01  0.118334D+01  0.326534D+01
                71            72            73            74            75 
      1   0.110774D+01  0.326534D+01  0.498431D+00 -0.722745D+00  0.667596D+00
      2   0.177637D+01  0.204022D+01 -0.722745D+00 -0.455637D+00 -0.693247D-01
      3   0.204022D+01  0.773508D+01  0.667596D+00 -0.693247D-01 -0.280008D+00
                76            77            78            79            80 
      1  -0.187427D+01 -0.474299D+00 -0.679654D+00  0.548052D+00 -0.128257D+00
      2  -0.474299D+00 -0.363686D+01  0.283725D+01 -0.128257D+00  0.183081D+01
      3  -0.679654D+00  0.283725D+01 -0.456331D+01 -0.243868D+00 -0.228526D+01
                81            82            83            84            85 
      1  -0.243868D+00 -0.277917D+01  0.147954D+01  0.151781D+01  0.224493D+01
      2  -0.228526D+01  0.147954D+01 -0.147713D+01 -0.148118D+01 -0.150881D+01
      3   0.425667D+01  0.151781D+01 -0.148118D+01 -0.280576D+01 -0.128462D+01
                86            87            88            89            90 
      1  -0.150881D+01 -0.128462D+01  0.995401D+00 -0.959887D+00 -0.213746D+01
      2   0.321756D+01  0.270505D+01 -0.959887D+00  0.149741D+01  0.162361D+01
      3   0.270505D+01  0.259310D+01 -0.213746D+01  0.162361D+01  0.318214D+01
                91            92            93            94            95 
      1   0.955919D+00  0.151584D+01 -0.321775D-01  0.388398D+01 -0.902940D+00
      2   0.151584D+01 -0.379793D+00 -0.311949D+00 -0.902940D+00  0.507286D+01
      3  -0.321775D-01 -0.311949D+00  0.304967D+00 -0.148819D+01 -0.588591D+00
                96            97            98            99           100 
      1  -0.148819D+01 -0.498497D+00 -0.433704D+00  0.820854D+00 -0.260453D+01
      2  -0.588591D+00 -0.433704D+00 -0.718252D+00  0.657822D+00 -0.582492D+00
      3   0.160349D+01  0.820854D+00  0.657822D+00 -0.151940D+01 -0.166809D+01
               101           102           103           104           105 
      1  -0.582492D+00 -0.166809D+01 -0.576933D+00 -0.129953D+01  0.176445D+00
      2  -0.270974D+01  0.418151D+00 -0.129953D+01  0.448096D+00 -0.638568D+00
      3   0.418151D+00 -0.137458D+01  0.176445D+00 -0.638568D+00  0.396222D+00
               106           107           108           109           110 
      1  -0.348499D+01 -0.656540D+00 -0.103884D+01  0.363511D+00  0.924448D+00
      2  -0.656540D+00 -0.234136D+01  0.120002D+01  0.924448D+00 -0.126832D+01
      3  -0.103884D+01  0.120002D+01 -0.302792D+01  0.197806D-01 -0.351033D-01
               111           112           113           114           115 
      1   0.197806D-01  0.159591D+01 -0.933857D+00 -0.200991D+00  0.738288D+00
      2  -0.351033D-01 -0.933857D+00  0.954041D+01  0.215106D+01  0.136054D-01
      3   0.650857D-01 -0.200991D+00  0.215106D+01  0.160886D+01 -0.100520D+00
               116           117           118           119           120 
      1   0.136054D-01 -0.100520D+00  0.175626D+01 -0.164303D+01 -0.333156D+00
      2   0.421797D+01  0.200353D+01 -0.164303D+01  0.272263D+01  0.746594D+00
      3   0.200353D+01  0.146593D+01 -0.333156D+00  0.746594D+00  0.931948D+00
               121           122           123           124           125 
      1  -0.298513D+01  0.162257D+01  0.664033D+00 -0.311716D-01  0.497505D+00
      2   0.162257D+01 -0.558491D+01 -0.258343D+01  0.497505D+00 -0.264226D+01
      3   0.664033D+00 -0.258343D+01 -0.212708D+01  0.364808D+00 -0.134811D+01
               126 
      1   0.364808D+00
      2  -0.134811D+01
      3  -0.171249D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.322645D+01  0.705911D+00  0.505178D+01 -0.207926D+01 -0.122917D+01
      2   0.668903D+01  0.178930D+01 -0.490538D+01  0.157701D+01  0.290663D+01
      3  -0.222025D+01  0.131715D+01  0.125016D+01  0.789359D+01  0.520610D+01
                 6             7             8             9            10 
      1  -0.102444D+02  0.424613D+01 -0.946017D+00  0.479107D+01 -0.355704D+01
      2  -0.834956D+01 -0.137405D+02 -0.513636D+01 -0.110946D+02  0.116415D+02
      3  -0.303815D+01  0.329994D+01 -0.445659D+00  0.206431D+01  0.355283D+01
                11            12            13            14            15 
      1   0.120833D+01 -0.371207D+01 -0.161157D+01 -0.635780D+01 -0.117534D+02
      2   0.617327D+01  0.226196D+02  0.670713D+01 -0.109685D+01  0.283064D+00
      3  -0.189414D+02 -0.235739D+01 -0.728278D+00  0.977963D+01  0.305989D+01
                16            17            18            19            20 
      1   0.909714D-01  0.534949D+01 -0.850694D+00  0.434669D+01 -0.653573D-01
      2   0.157545D+01 -0.257589D+00  0.107663D+02 -0.652697D+01 -0.406899D+01
      3  -0.372964D+01  0.380906D+01  0.826213D+00 -0.134726D+01 -0.314484D+01
                21            22            23            24            25 
      1  -0.638697D+00 -0.173963D+00 -0.125824D+01  0.169813D+01  0.784272D+00
      2   0.147626D+01 -0.689114D+01 -0.106328D+00 -0.171873D+01 -0.690153D+00
      3  -0.857327D+00  0.379739D+01  0.416794D+01  0.597203D+00  0.952211D+00
                26            27            28            29            30 
      1   0.683650D+01 -0.197853D+01 -0.601265D+01 -0.355034D+01 -0.424877D+01
      2  -0.235985D+01  0.695281D+00  0.346411D+01 -0.342850D+00  0.778501D+01
      3  -0.166346D+01 -0.716845D+00  0.643221D+01 -0.465608D+01  0.442242D+01
                31            32            33            34            35 
      1  -0.150445D+01  0.115544D+02 -0.294269D+01 -0.607396D+01  0.490183D+01
      2   0.212583D+01 -0.234541D+01  0.530074D+00  0.111267D+01  0.251667D+01
      3   0.388527D+01  0.408470D+01  0.231906D+01  0.557001D+01  0.689416D+01
                36            37            38            39            40 
      1   0.107481D+01 -0.860970D+00  0.322157D+01  0.112763D+01  0.333058D+01
      2  -0.100952D+01 -0.147828D+02  0.369538D+01 -0.122833D+01 -0.152863D+01
      3   0.354498D+01  0.815279D+01 -0.630458D+01 -0.103514D+01 -0.101489D+02
                41            42            43            44            45 
      1   0.169553D+01  0.625147D+01 -0.251596D+01  0.693395D+01 -0.251862D+01
      2   0.130270D+01  0.310932D+01 -0.145664D+02  0.348166D+01  0.953496D+01
      3  -0.107844D+02 -0.108957D+01  0.225413D+01 -0.191612D+01  0.517759D+00
                46            47            48            49            50 
      1   0.901319D+00 -0.373314D+00  0.474657D+00  0.997333D+00 -0.255505D+01
      2   0.339838D+01 -0.217560D+01  0.291042D+01  0.263191D+01 -0.138680D+00
      3   0.378665D+01 -0.124665D+01  0.877434D+00  0.155427D+02  0.179388D+02
                51            52            53            54            55 
      1  -0.118700D+02  0.285645D+00  0.346591D+00  0.238974D+01  0.277563D+00
      2  -0.497543D+01 -0.500806D+00 -0.521648D+01  0.971469D+00  0.270520D+01
      3  -0.210219D+01 -0.132584D+01 -0.122723D+01  0.469024D+01 -0.121023D+01
                56            57            58            59            60 
      1  -0.420461D+01 -0.148981D+01 -0.425661D+01  0.865764D+01 -0.296433D+01
      2  -0.203916D+01  0.714196D+01 -0.707217D+00  0.986670D+00 -0.182051D+01
      3  -0.940790D+01  0.101251D+01 -0.671378D+01  0.169770D+02  0.172438D+01
                61            62            63            64            65 
      1   0.124504D+01  0.268253D+01  0.327074D+00 -0.887956D+00  0.132257D+01
      2   0.504025D+01 -0.122682D+01 -0.102252D+02 -0.148788D+01 -0.387477D+00
      3  -0.608215D+00  0.241486D+01 -0.141791D+01  0.130095D+01 -0.164689D+01
                66            67            68            69            70 
      1  -0.718336D+00  0.882032D+00  0.222748D+01 -0.683128D+00 -0.118467D+00
      2   0.717223D-01  0.763586D+00 -0.975180D+00  0.579387D+00 -0.466662D+01
      3   0.139936D+01  0.520697D+00 -0.124017D+01 -0.164688D+00  0.132511D+01
                71            72            73            74            75 
      1   0.236807D+01 -0.222016D+01 -0.799003D+00  0.721546D+00 -0.548437D+00
      2  -0.306105D+00  0.474640D+00 -0.370370D+01  0.650364D+00  0.414498D+00
      3  -0.901984D+00  0.786481D+00 -0.143155D+01 -0.902805D+00 -0.313063D+00
                76            77            78            79            80 
      1   0.583606D+00 -0.591534D+01  0.357987D+01 -0.154782D+00  0.531887D+01
      2   0.409098D+01 -0.286359D+01  0.594912D+01 -0.251264D+01  0.219984D+01
      3   0.182547D+01 -0.572052D+01  0.389004D+01 -0.627421D+00  0.198504D+01
                81            82            83            84            85 
      1  -0.363944D+01  0.194601D+01 -0.169321D+01 -0.984295D+00 -0.145152D+01
      2  -0.286364D+01  0.158613D+01 -0.107816D+00  0.299285D+01 -0.279083D+01
      3  -0.272811D+01  0.108204D+01 -0.330657D+01 -0.191930D+01  0.451386D+00
                86            87            88            89            90 
      1   0.378088D+01  0.140194D+01 -0.893159D+00  0.359643D+01  0.308261D+00
      2  -0.129926D+01 -0.176339D+01 -0.775773D+00 -0.698031D+00 -0.740197D+00
      3   0.388861D+01  0.314666D+01 -0.538479D+00  0.184596D+01  0.146233D+01
                91            92            93            94            95 
      1  -0.147107D+01  0.331211D+01 -0.947259D+00  0.430715D+01 -0.986752D+01
      2  -0.205787D+01  0.103590D+01 -0.378529D-01  0.113617D+01 -0.377664D+01
      3  -0.102618D+01  0.387828D+01  0.857395D+00  0.842028D+01 -0.199651D+02
                96            97            98            99           100 
      1   0.172469D+00 -0.947870D+00  0.197068D+01  0.806191D+00  0.685079D+01
      2   0.360645D+01 -0.114829D+01  0.180053D+01 -0.770178D+00 -0.475141D+01
      3   0.712812D-01 -0.404593D-01  0.345047D+00 -0.179735D+00 -0.979783D+01
               101           102           103           104           105 
      1   0.229783D+01  0.530824D+01  0.142766D+01  0.155548D+01 -0.444157D+00
      2  -0.106566D+01 -0.269903D+01 -0.190723D+01 -0.232028D+01 -0.655320D+00
      3  -0.366015D+01 -0.460284D+01 -0.133363D+01 -0.228154D+01  0.492307D+00
               106           107           108           109           110 
      1   0.558542D+01  0.124957D+01  0.575157D+01  0.657528D+00  0.657745D+00
      2  -0.649122D+01 -0.211827D+01 -0.131547D+01  0.267168D+00  0.242435D+00
      3  -0.965891D+01 -0.167659D+01 -0.290741D+01 -0.294664D+00  0.172053D+01
               111           112           113           114           115 
      1   0.284862D+00  0.114745D+01 -0.731446D+01 -0.602195D+01  0.323748D+00
      2   0.436738D-01 -0.204283D-01  0.221770D+01  0.944963D+00 -0.494900D+00
      3  -0.260476D+00  0.633538D+01 -0.743345D+01 -0.248089D+01  0.249665D+01
               116           117           118           119           120 
      1  -0.500053D+01 -0.423557D+01  0.183524D+01 -0.356078D+01  0.104050D+01
      2   0.189664D+01  0.104202D+01  0.338245D+01 -0.357928D+01 -0.175361D+01
      3  -0.308953D+01 -0.180262D+01 -0.865889D+01  0.743166D+01  0.170630D+01
               121           122           123           124           125 
      1  -0.142173D+01  0.520635D+01 -0.101157D+01 -0.177609D+00  0.326229D+01
      2  -0.518713D+01  0.750852D+01  0.428055D+01 -0.241959D+01  0.374349D+01
      3   0.105309D+02 -0.129370D+02 -0.660243D+01  0.630904D+00 -0.637354D+01
               126 
      1  -0.185754D+00
      2   0.471122D+01
      3  -0.413969D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.679363D+01 -0.869462D+00 -0.517090D+01 -0.248211D+01  0.650563D+01
      2   0.194280D+00 -0.410188D+01  0.557173D+01 -0.157147D+01  0.105877D+01
      3   0.659935D+01  0.497134D+01 -0.400830D+00  0.405358D+01 -0.756440D+01
      4   0.382423D+01 -0.605380D+01 -0.577237D+01 -0.274805D+01  0.277228D+01
      5  -0.255477D+01 -0.831102D+01 -0.176302D+02 -0.119176D+02  0.130308D+02
      6  -0.261259D+01  0.416191D+01  0.416423D+01  0.632651D+01  0.222899D+01
                 6             7             8             9            10 
      1  -0.875807D+01 -0.237481D+02 -0.103322D+02 -0.901108D+01  0.587872D+02
      2   0.544823D+01  0.107631D+02  0.116245D+01  0.565559D+01 -0.319849D+02
      3   0.330984D+01  0.129851D+02  0.916972D+01  0.335550D+01 -0.268023D+02
      4   0.917333D+01 -0.135016D+02 -0.153660D+01  0.579459D+00  0.620273D+01
      5  -0.417833D+01 -0.166701D+02 -0.388068D+00 -0.838545D+01  0.153019D+02
      6  -0.123119D+02  0.319596D+01 -0.101293D+02  0.208681D+01 -0.111093D+01
                11            12            13            14            15 
      1  -0.329765D+01  0.628282D+01 -0.157590D+02  0.136637D+02  0.565197D+01
      2   0.750884D+01 -0.609725D+01  0.152014D+02  0.561710D+01 -0.684383D+01
      3  -0.421118D+01 -0.185567D+00  0.557619D+00 -0.192808D+02  0.119186D+01
      4   0.291671D+02  0.130365D+01  0.336249D+02  0.200859D+01  0.108393D+01
      5  -0.273224D+00  0.348279D+02  0.163151D+01  0.196614D+01  0.360918D+01
      6   0.778376D+01  0.455195D+01  0.539535D+01 -0.949059D+01  0.111800D+02
                16            17            18            19            20 
      1   0.112942D+02  0.867926D+01  0.106735D+02  0.121055D+01  0.746032D+01
      2  -0.115079D+02 -0.548574D+01 -0.256169D+02  0.776258D+01 -0.303884D+01
      3   0.213726D+00 -0.319352D+01  0.149434D+02 -0.897313D+01 -0.442148D+01
      4   0.669944D+01 -0.219256D+01  0.468603D+01  0.222158D+01  0.931360D+00
      5   0.400427D+02  0.759590D+01  0.279866D+02 -0.431410D+01 -0.970742D+00
      6   0.725461D+01  0.102941D+02 -0.302274D+00 -0.410436D+01 -0.504862D+01
                21            22            23            24            25 
      1   0.710768D+01  0.352673D+00 -0.959138D+00  0.998107D+00  0.135700D+02
      2   0.280132D+01  0.221400D+01 -0.179833D+01  0.250196D+01 -0.171161D+01
      3  -0.990900D+01 -0.256667D+01  0.275747D+01 -0.350006D+01 -0.118584D+02
      4  -0.286768D+01 -0.564213D+01 -0.692108D+01  0.157435D+01  0.478437D+01
      5  -0.652009D+01  0.243132D+01 -0.124610D+01 -0.741669D+01 -0.362843D+01
      6  -0.716067D+01 -0.249905D+01  0.755627D+00 -0.224195D+01 -0.575948D+01
                26            27            28            29            30 
      1   0.311224D+01  0.832027D+01  0.684550D+01 -0.128517D+02  0.603456D+00
      2   0.928956D+01  0.665060D+01 -0.643159D+00  0.180122D+02 -0.394126D+00
      3  -0.124018D+02 -0.149709D+02 -0.620234D+01 -0.516050D+01 -0.209330D+00
      4   0.157918D+01 -0.585222D+01  0.156642D+01  0.346365D+01  0.524080D+01
      5  -0.369816D+01 -0.979025D+01 -0.187202D+01  0.383659D+00  0.525412D+01
      6  -0.213454D+01 -0.983888D+01  0.451511D+01 -0.208692D+01  0.783220D+01
                31            32            33            34            35 
      1  -0.566498D+01  0.395344D+01  0.907456D+01 -0.353305D+01  0.960858D+01
      2   0.945712D+01 -0.691008D+01 -0.139282D+02  0.448585D+01 -0.196819D+02
      3  -0.379215D+01  0.295664D+01  0.485363D+01 -0.952806D+00  0.100733D+02
      4   0.817351D+01  0.998054D+01 -0.392903D+01  0.381678D+01 -0.543730D+01
      5  -0.716204D+00 -0.220989D+01  0.255027D+01  0.424790D+01  0.757119D+00
      6  -0.148287D+01 -0.175999D+02  0.361279D+01  0.496481D+01 -0.814229D+00
                36            37            38            39            40 
      1   0.206040D+01 -0.642712D+01 -0.589517D+01  0.249625D+01 -0.221918D+01
      2  -0.444746D+01  0.154031D+01  0.279562D+01 -0.886010D+01  0.457551D+01
      3   0.238706D+01  0.488681D+01  0.309954D+01  0.636385D+01 -0.235634D+01
      4   0.612880D+01 -0.586941D+01  0.168597D+01  0.274599D+01 -0.109165D+02
      5  -0.437784D+01  0.842583D+01  0.293331D+01 -0.399611D+01  0.494585D+01
      6  -0.171202D+01  0.492910D+00 -0.441388D+00 -0.176238D-01 -0.237361D+01
                41            42            43            44            45 
      1   0.167715D+02 -0.258692D+01  0.152979D+02  0.299701D+01 -0.724153D+00
      2  -0.282391D+02 -0.135564D+01 -0.120363D+02  0.206675D+01 -0.472080D+00
      3   0.114676D+02  0.394255D+01 -0.326164D+01 -0.506377D+01  0.119623D+01
      4   0.202287D+02 -0.499187D+01  0.962011D+01 -0.271409D+01  0.178338D+01
      5  -0.835439D+01  0.450318D+01 -0.112217D+01  0.138002D+01  0.101253D+02
      6   0.769046D+01 -0.991378D+01  0.285226D+01  0.379142D+00  0.264662D+01
                46            47            48            49            50 
      1   0.437932D+01 -0.651930D+01  0.996758D+00 -0.570427D+01 -0.296489D+02
      2   0.285165D+01  0.294908D+01  0.260812D+00 -0.944009D+00  0.538126D+02
      3  -0.723097D+01  0.357021D+01 -0.125757D+01  0.664828D+01 -0.241637D+02
      4  -0.838710D+01  0.138199D+02 -0.364142D+01  0.198384D+02 -0.363510D+02
      5   0.391190D+01 -0.365533D+01  0.594591D+01 -0.276588D+01  0.110543D+02
      6  -0.211885D+01  0.173040D+01 -0.199937D+01  0.342556D+01 -0.114333D+02
                51            52            53            54            55 
      1   0.693573D+01  0.231246D+00  0.319719D+01 -0.774241D+01  0.421657D+02
      2  -0.497176D+01  0.176086D+01 -0.466615D+01  0.438199D+01 -0.272680D+02
      3  -0.196397D+01 -0.199211D+01  0.146896D+01  0.336042D+01 -0.148977D+02
      4   0.659923D+01 -0.486259D+01  0.508998D+01 -0.879800D+01  0.375734D+01
      5  -0.982277D+01  0.495889D+01 -0.969501D+01  0.638849D+01 -0.165642D+02
      6   0.165015D+02 -0.300814D+01  0.152486D+02 -0.683442D+01  0.967155D+00
                56            57            58            59            60 
      1   0.298430D+01 -0.909493D+01 -0.761983D+01  0.894466D+01  0.264349D+01
      2  -0.274954D+00  0.108896D+02  0.694195D+01 -0.525262D+01 -0.238703D+01
      3  -0.270935D+01 -0.179463D+01  0.677874D+00 -0.369204D+01 -0.256457D+00
      4   0.980399D+01 -0.914675D+00  0.137957D+02 -0.104610D+02 -0.274331D+01
      5  -0.886962D+00  0.160076D+02  0.389885D+01 -0.352017D+01 -0.354697D+01
      6  -0.119524D+01  0.923793D+00 -0.240284D+01  0.314338D+01  0.649736D+01
                61            62            63            64            65 
      1  -0.119118D+02 -0.209972D+01  0.374158D+01  0.234256D+01 -0.132850D+01
      2   0.113790D+02  0.789874D+00 -0.143090D+02 -0.658929D+01  0.805708D-01
      3   0.532800D+00  0.130985D+01  0.105674D+02  0.424673D+01  0.124793D+01
      4  -0.412018D+01 -0.105863D+01  0.898954D+00  0.403334D+01  0.573384D+01
      5   0.167302D+02  0.194650D+01 -0.203459D+02  0.935378D+01  0.362544D+01
      6  -0.108597D+01  0.427704D+01  0.976108D+00  0.504630D+01  0.421979D+01
                66            67            68            69            70 
      1  -0.231176D+01 -0.144837D+01 -0.479455D+01 -0.383140D+01 -0.545395D+01
      2  -0.560088D+01  0.454478D+00  0.179490D+01  0.119967D+01 -0.409743D+01
      3   0.791264D+01  0.993891D+00  0.299966D+01  0.263173D+01  0.955138D+01
      4   0.415982D+01  0.491912D+01  0.350111D+01  0.328955D+01  0.256178D+01
      5   0.122882D+02  0.227740D+01  0.318447D+01  0.320570D+01  0.103732D+02
      6   0.535727D+01  0.447834D+01  0.555386D+01  0.904890D+01  0.604280D+01
                71            72            73            74            75 
      1  -0.559659D+01 -0.165227D+02  0.609121D+00  0.179325D+01 -0.238198D+01
      2  -0.135014D+01 -0.141774D+02 -0.812635D+00 -0.797272D-01  0.418776D+00
      3   0.694673D+01  0.307002D+02  0.203514D+00 -0.171352D+01  0.196320D+01
      4   0.355706D+01  0.558770D+01  0.858317D+00  0.312008D+01 -0.148791D+01
      5   0.416627D+01  0.169821D+02 -0.121767D+01 -0.170927D+01  0.578839D+01
      6   0.876433D+01  0.159421D+02 -0.270501D+01  0.160729D+00 -0.514345D+00
                76            77            78            79            80 
      1   0.442928D+01 -0.782392D+01  0.118212D+02 -0.341912D+00  0.708877D+01
      2  -0.315091D+01  0.165405D+01 -0.386154D+00  0.778754D+00  0.160024D+01
      3  -0.127837D+01  0.616987D+01 -0.114350D+02 -0.436842D+00 -0.868901D+01
      4   0.303335D+01  0.542698D+01 -0.412605D+01  0.288836D-02 -0.108952D+01
      5  -0.139235D+00 -0.704284D+01  0.110995D+02  0.432071D+01  0.420361D+01
      6  -0.154111D+00 -0.131630D+02  0.140332D+02 -0.115660D+01  0.103668D+02
                81            82            83            84            85 
      1  -0.123168D+02  0.782160D+01 -0.209759D+01 -0.168313D+01 -0.199856D+01
      2  -0.676226D+01 -0.595688D+01  0.219337D+01  0.514041D+01  0.208637D+01
      3   0.190790D+02 -0.186472D+01 -0.957754D-01 -0.345728D+01 -0.878160D-01
      4   0.164776D+01 -0.764883D+01  0.855028D+01  0.732370D+01  0.843213D+01
      5  -0.842188D+01 -0.113900D+02  0.863328D+01  0.151044D+02  0.890511D+01
      6  -0.125505D+02  0.549903D+01 -0.433304D+01 -0.436001D+01 -0.587614D+01
                86            87            88            89            90 
      1  -0.400457D+01 -0.317919D+01  0.112584D+01 -0.194646D+01 -0.421523D+01
      2   0.316801D+01 -0.152132D+01  0.360459D+01 -0.214428D+01 -0.725486D+01
      3   0.836562D+00  0.470051D+01 -0.473043D+01  0.409074D+01  0.114701D+02
      4  -0.123705D+02 -0.978514D+01  0.461826D+01 -0.482259D+01 -0.706093D+01
      5  -0.114111D+02 -0.111776D+02  0.113060D+02 -0.754570D+01 -0.138253D+02
      6   0.108285D+02  0.109347D+02 -0.402461D+01  0.861438D+01  0.886549D+01
                91            92            93            94            95 
      1  -0.431495D+00  0.441785D+01 -0.476389D+00  0.159803D+02 -0.515001D+01
      2   0.271790D+01 -0.221747D+01 -0.937373D+00 -0.116657D+02  0.567645D+01
      3  -0.228641D+01 -0.220038D+01  0.141376D+01 -0.431459D+01 -0.526436D+00
      4   0.764404D+01  0.986407D+00 -0.183019D+01  0.173639D+01  0.167006D+02
      5   0.194845D+00 -0.235302D+01 -0.103401D+00 -0.826735D+01 -0.181878D+01
      6  -0.158579D+01 -0.317997D+00  0.208239D+01 -0.182558D+01 -0.548059D+01
                96            97            98            99           100 
      1  -0.365486D+01  0.102164D+01  0.335688D+00 -0.719167D+00  0.813492D+00
      2   0.454584D+01 -0.645489D-01  0.578246D+00 -0.183089D+01 -0.283146D+01
      3  -0.890977D+00 -0.957088D+00 -0.913934D+00  0.255006D+01  0.201796D+01
      4  -0.390221D+01 -0.200585D+01 -0.276942D+01  0.335078D+01 -0.570921D+01
      5   0.819323D+01  0.365577D+01  0.285841D+01 -0.380893D+01  0.235935D+01
      6   0.175177D+01  0.196705D+01  0.275355D+01 -0.335798D+01 -0.542094D+01
               101           102           103           104           105 
      1   0.754005D+01 -0.100619D+01  0.224439D+01 -0.471294D+00  0.166051D+01
      2  -0.109913D+02  0.534413D+00 -0.423882D+01  0.202332D+01 -0.189708D+01
      3   0.345125D+01  0.471775D+00  0.199444D+01 -0.155202D+01  0.236571D+00
      4   0.405675D+01 -0.500142D+01  0.264045D+01 -0.380168D+01  0.194965D+01
      5  -0.490709D+00  0.117876D+01  0.106069D+00  0.179552D+01 -0.167230D+01
      6   0.294662D+01 -0.757741D+01  0.227850D+01 -0.234063D+01  0.260044D+01
               106           107           108           109           110 
      1   0.247459D+00  0.670324D+01 -0.567727D+01 -0.123776D+01  0.409407D+01
      2  -0.263830D+01 -0.697882D+01 -0.663398D-01  0.318398D+01 -0.736941D+01
      3   0.239085D+01  0.275580D+00  0.574361D+01 -0.194622D+01  0.327533D+01
      4  -0.699068D+01  0.235125D+01 -0.534052D+01  0.241184D+00  0.636935D+01
      5   0.281337D+01 -0.133572D+01  0.270651D+01 -0.502003D+00  0.121235D+01
      6  -0.469521D+01  0.526582D+01 -0.109424D+02  0.101391D+01 -0.110236D+01
               111           112           113           114           115 
      1   0.802524D-01  0.225479D+01 -0.296238D+02 -0.738449D+01 -0.266675D+00
      2   0.211970D-01 -0.445652D+01  0.508368D+02  0.117820D+02 -0.116383D+00
      3  -0.101449D+00  0.220173D+01 -0.212130D+02 -0.439755D+01  0.383058D+00
      4   0.115581D+01  0.484295D+01  0.187098D+00 -0.315023D+00  0.111292D+01
      5   0.182349D+01 -0.246383D+00  0.125410D+01  0.682795D+00  0.146735D+01
      6  -0.441626D+00 -0.148572D+01  0.161530D+02  0.935551D+01 -0.510647D+00
               116           117           118           119           120 
      1  -0.137088D+02 -0.741049D+01 -0.267919D+01  0.905014D+01  0.408501D+01
      2   0.203203D+02  0.864495D+01  0.413273D+01 -0.770640D+01 -0.351196D+01
      3  -0.661155D+01 -0.123446D+01 -0.145353D+01 -0.134374D+01 -0.573051D+00
      4   0.109697D+01  0.348622D+00  0.625851D+00 -0.389399D+01 -0.775863D+00
      5   0.105346D+01  0.673778D+00 -0.148765D+01  0.150047D+01 -0.304741D+00
      6   0.145168D+02  0.890921D+01  0.212407D+01 -0.647764D+01 -0.284076D+01
               121           122           123           124           125 
      1   0.153945D+02 -0.191901D+02 -0.914941D+01  0.270375D+01 -0.779709D+01
      2  -0.104227D+02  0.202127D+02  0.733090D+01 -0.363165D+00  0.474078D+01
      3  -0.497179D+01 -0.102264D+01  0.181851D+01 -0.234058D+01  0.305631D+01
      4  -0.117590D+01  0.124599D+02  0.576782D+01 -0.173568D+01  0.794627D+01
      5  -0.143437D+00  0.331786D+01  0.397088D+01  0.205900D+01  0.206186D+01
      6  -0.415913D+01  0.127925D+02  0.861555D+01 -0.267637D+01  0.103384D+02
               126 
      1  -0.689926D+01
      2   0.316123D+01
      3   0.373803D+01
      4   0.204017D+01
      5   0.373793D+01
      6   0.575038D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x         -0.547114D+00     -0.139063D+01     -0.463863D+01
   y          0.162828D+01      0.413868D+01      0.138051D+02
   z          0.551660D+00      0.140218D+01      0.467717D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.716604D+02      0.106190D+02      0.118152D+02
   yx         0.243582D+01      0.360951D+00      0.401612D+00
   yy         0.701116D+02      0.103895D+02      0.115598D+02
   zx         0.618175D+00      0.916041D-01      0.101923D+00
   zy         0.503304D+00      0.745819D-01      0.829836D-01
   zz         0.628142D+02      0.930810D+01      0.103567D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.759865D+02      0.112600D+02      0.125285D+02
   aniso      0.114246D+02      0.169295D+01      0.188366D+01
   xx         0.805544D+02      0.119369D+02      0.132816D+02
   yx         0.336048D+01      0.497972D+00      0.554068D+00
   yy         0.777409D+02      0.115200D+02      0.128177D+02
   zx        -0.354784D+00     -0.525736D-01     -0.584960D-01
   zy        -0.361756D+00     -0.536068D-01     -0.596456D-01
   zz         0.696642D+02      0.103232D+02      0.114861D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.24641604         -2.03519886          1.24324173
    16         -3.93449348         -0.07327055          0.32594033
     6          1.27263411         -0.61969111          1.20752953
     7          1.38492540          1.66648138          2.75516855
     6          2.05435184          0.01528484         -1.52550917
     8          1.62225679         -1.35295206         -3.28555090
     8          3.30291008          2.19478524         -1.74161525
     1          2.73660394         -1.91549721          1.88735268
     1         -1.15485379         -3.67762515          0.01352977
     1         -1.66511488         -2.67009889          3.15755579
     1          3.28340613          2.94013493         -0.03665214
     1         -0.30897994          2.57143491          2.70138140
     1          1.81222594          1.28242030          4.57722152
     1         -3.33061289          0.07916722         -2.13585874

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180415D+01      0.458569D+01      0.152962D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.180415D+01      0.458569D+01      0.152962D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.681954D+02      0.101055D+02      0.112439D+02
   aniso      0.930910D+01      0.137947D+01      0.153486D+01
   xx         0.721405D+02      0.106901D+02      0.118944D+02
   yx         0.274072D+01      0.406133D+00      0.451884D+00
   yy         0.640441D+02      0.949035D+01      0.105594D+02
   zx         0.106433D+01      0.157717D+00      0.175484D+00
   zy         0.195503D+01      0.289706D+00      0.322341D+00
   zz         0.684016D+02      0.101361D+02      0.112779D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.759865D+02      0.112600D+02      0.125285D+02
   aniso      0.114246D+02      0.169295D+01      0.188366D+01
   xx         0.804928D+02      0.119278D+02      0.132715D+02
   yx         0.438378D+01      0.649609D+00      0.722788D+00
   yy         0.721955D+02      0.106983D+02      0.119034D+02
   zx         0.873262D+00      0.129404D+00      0.143982D+00
   zy         0.243561D+01      0.360920D+00      0.401577D+00
   zz         0.752712D+02      0.111540D+02      0.124105D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U24-14\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
 P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSy
 mm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq\\ROA calcul
 ations.\\0,1\C,-1.038368,0.050355,0.973144\S,-1.995843,-0.295319,-0.54
 3653\C,0.363508,0.594497,0.695573\N,0.423962,1.801216,-0.127846\C,1.25
 7054,-0.497668,0.075532\O,1.175185,-1.658561,0.374863\O,2.147652,-0.02
 8506,-0.799987\H,0.830827,0.823589,1.659371\H,-0.978162,-0.853759,1.57
 3271\H,-1.621949,0.791783,1.518928\H,1.947126,0.93199,-0.883214\H,-0.3
 00279,1.767801,-0.840577\H,0.299163,2.642352,0.418972\H,-1.286825,-1.3
 73729,-0.917887\\Version=ES64L-G16RevA.03\State=1-A\HF=-722.1298596\RM
 SD=9.075e-09\RMSF=2.606e-05\ZeroPoint=0.1084251\Thermal=0.1161878\Dipo
 le=-0.5471142,1.628281,0.5516597\DipoleDeriv=0.1654882,0.0154946,0.100
 0217,0.1179906,0.0082015,0.1538651,0.1940782,0.1310128,0.2056327,-0.14
 03657,-0.1304184,0.0490204,-0.1619473,-0.1275424,-0.02949,0.0088487,-0
 .0137825,-0.1354741,0.1585139,0.013557,0.1003537,0.1553219,0.3354932,-
 0.1718791,-0.0145327,-0.253245,0.0821068,-0.5793672,-0.0581683,0.10179
 57,-0.0626663,-0.595319,0.1365608,0.1626548,0.1503274,-0.3306257,0.931
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 THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE
 BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND
 BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS.
 POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS.
 ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER,
 AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING,
 THROW AWAY THE COOT AND EAT THE BRICK.
 Job cpu time:       0 days  0 hours 34 minutes 32.0 seconds.
 Elapsed time:       0 days  0 hours  4 minutes 20.6 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:29:50 2021.
